FMO DATABASE

FMODB ID: LNRZ9

Calculation Name: 4D73-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 4D73

Chain ID: A

ChEMBL ID:

UniProt ID: Q5MYR6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2023458.387936
FMO2-HF: Nuclear repulsion	1950372.369796
FMO2-HF: Total energy	-73086.01814
FMO2-MP2: Total energy	-73293.30464

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:59:ILE)

Summations of interaction energy for fragment #1(A:59:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-18.225	-8.753	19.443	-9.53	-19.386	-0.047

Interaction energy analysis for fragmet #1(A:59:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.027

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	61	GLU	-1	-0.764	-0.877	3.433	-3.485	-0.741	0.027	-1.313	-1.458	0.003
4	A	62	ASN	0	-0.062	-0.039	5.759	0.177	0.177	0.000	0.000	0.000	0.000
5	A	63	ASP	-1	-0.835	-0.881	2.147	-4.811	-1.811	2.789	-2.859	-2.930	-0.020
6	A	64	LEU	0	-0.041	-0.029	3.235	-0.788	0.096	0.110	-0.377	-0.617	-0.003
7	A	65	ILE	0	-0.010	-0.010	2.090	-4.090	-3.194	6.594	-3.195	-4.295	-0.016
8	A	66	PRO	0	0.021	0.015	2.129	-0.039	-0.928	2.967	1.070	-3.149	0.005
9	A	67	ASN	0	-0.007	0.009	4.050	0.185	0.282	0.003	-0.029	-0.071	0.000
10	A	68	VAL	0	-0.014	-0.011	7.162	0.123	0.123	0.000	0.000	0.000	0.000
11	A	69	LYS	1	0.916	0.968	9.746	0.209	0.209	0.000	0.000	0.000	0.000
12	A	70	VAL	0	-0.001	0.014	11.556	0.020	0.020	0.000	0.000	0.000	0.000
13	A	71	MET	0	-0.012	-0.005	14.372	0.006	0.006	0.000	0.000	0.000	0.000
14	A	72	ILE	0	0.033	0.020	16.500	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	73	ASP	-1	-0.753	-0.873	19.113	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.056	0.029	22.308	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	75	ARG	1	0.948	0.972	23.478	0.078	0.078	0.000	0.000	0.000	0.000
18	A	76	ASN	0	-0.018	-0.010	21.336	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	77	MET	0	-0.011	-0.002	16.225	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	78	ASN	0	-0.089	-0.027	21.478	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	87	PRO	0	0.025	-0.009	32.841	0.000	0.000	0.000	0.000	0.000	0.000
22	A	88	ASN	0	-0.052	-0.030	28.271	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	89	ASP	-1	-0.867	-0.923	27.047	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	90	PHE	0	-0.044	-0.024	23.420	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	91	THR	0	0.059	0.027	20.236	0.011	0.011	0.000	0.000	0.000	0.000
26	A	92	SER	0	-0.041	-0.019	17.877	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	93	ILE	0	-0.016	-0.013	14.860	0.008	0.008	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.788	-0.891	12.423	-0.348	-0.348	0.000	0.000	0.000	0.000
29	A	95	THR	0	-0.007	-0.023	7.486	0.043	0.043	0.000	0.000	0.000	0.000
30	A	96	HIS	0	-0.029	-0.032	5.672	0.203	0.203	0.000	0.000	0.000	0.000
31	A	97	GLU	-1	-0.942	-0.962	10.384	-0.241	-0.241	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.036	-0.017	12.415	0.022	0.022	0.000	0.000	0.000	0.000
33	A	99	PHE	0	0.008	-0.026	9.540	0.039	0.039	0.000	0.000	0.000	0.000
34	A	100	ASN	0	-0.013	0.013	11.497	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	101	ASN	0	-0.096	-0.068	13.427	0.043	0.043	0.000	0.000	0.000	0.000
36	A	102	LYS	1	0.902	0.962	13.545	0.342	0.342	0.000	0.000	0.000	0.000
37	A	103	LYS	1	0.831	0.927	12.549	0.233	0.233	0.000	0.000	0.000	0.000
38	A	104	ILE	0	-0.038	-0.024	10.904	0.044	0.044	0.000	0.000	0.000	0.000
39	A	105	LEU	0	-0.012	0.010	11.131	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.006	-0.008	7.252	0.024	0.024	0.000	0.000	0.000	0.000
41	A	107	ILE	0	0.009	-0.013	11.041	0.007	0.007	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.014	0.005	10.334	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	109	MET	0	-0.013	-0.020	12.467	0.029	0.029	0.000	0.000	0.000	0.000
44	A	110	PRO	0	0.034	0.022	15.578	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	111	GLY	0	-0.007	-0.024	16.941	0.006	0.006	0.000	0.000	0.000	0.000
46	A	112	ALA	0	0.040	0.028	19.834	0.000	0.000	0.000	0.000	0.000	0.000
47	A	113	PHE	0	-0.024	-0.021	22.300	0.008	0.008	0.000	0.000	0.000	0.000
48	A	114	THR	0	-0.010	0.013	22.031	0.008	0.008	0.000	0.000	0.000	0.000
49	A	115	PRO	0	0.058	0.021	24.811	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	116	THR	0	0.012	0.005	21.373	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	117	OCS	-1	-0.792	-0.880	19.038	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	118	SER	0	0.015	-0.013	22.021	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	119	THR	0	-0.072	-0.053	25.289	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	120	LYS	1	0.880	0.945	23.873	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	121	MET	0	-0.007	0.018	15.417	0.000	0.000	0.000	0.000	0.000	0.000
56	A	122	ILE	0	0.015	0.008	18.549	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	123	PRO	0	0.042	0.016	21.615	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	124	GLY	0	0.015	0.024	23.527	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	125	TYR	0	-0.026	-0.049	16.777	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	126	GLU	-1	-0.736	-0.879	21.116	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	127	GLU	-1	-0.964	-0.980	23.584	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	128	GLU	-1	-0.823	-0.903	22.809	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	129	TYR	0	-0.041	-0.047	20.032	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	130	ASP	-1	-0.810	-0.895	22.258	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	131	TYR	0	0.033	0.023	21.730	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	132	PHE	0	0.007	-0.007	18.006	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	133	ILE	0	-0.021	-0.007	19.382	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	134	LYS	1	0.814	0.893	21.426	0.094	0.094	0.000	0.000	0.000	0.000
69	A	135	GLU	-1	-0.950	-0.977	24.062	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	136	ASN	0	-0.067	-0.035	18.861	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	137	ASN	0	-0.057	-0.024	18.783	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	138	PHE	0	-0.002	-0.001	13.069	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	139	ASP	-1	-0.806	-0.895	16.516	-0.242	-0.242	0.000	0.000	0.000	0.000
74	A	140	ASP	-1	-0.777	-0.859	16.497	-0.162	-0.162	0.000	0.000	0.000	0.000
75	A	141	ILE	0	-0.041	-0.011	15.414	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	142	TYR	0	0.010	0.014	12.520	0.007	0.007	0.000	0.000	0.000	0.000
77	A	143	CYS	0	-0.050	0.006	13.698	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	144	ILE	0	0.025	0.001	10.042	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	145	THR	0	0.014	-0.001	13.765	0.019	0.019	0.000	0.000	0.000	0.000
80	A	146	ASN	0	0.021	-0.010	14.221	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	147	ASN	0	0.020	0.023	15.950	0.013	0.013	0.000	0.000	0.000	0.000
82	A	148	ASP	-1	-0.754	-0.864	18.714	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	149	ILE	0	0.022	-0.010	19.833	0.001	0.001	0.000	0.000	0.000	0.000
84	A	150	TYR	0	-0.017	-0.001	22.188	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	151	VAL	0	0.004	-0.004	23.592	0.002	0.002	0.000	0.000	0.000	0.000
86	A	152	LEU	0	0.001	0.006	18.310	0.003	0.003	0.000	0.000	0.000	0.000
87	A	153	LYS	1	0.831	0.919	22.697	0.080	0.080	0.000	0.000	0.000	0.000
88	A	154	SER	0	-0.067	-0.044	25.168	0.003	0.003	0.000	0.000	0.000	0.000
89	A	155	TRP	0	0.008	0.006	19.958	0.001	0.001	0.000	0.000	0.000	0.000
90	A	156	PHE	0	0.081	0.025	20.017	0.003	0.003	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.933	0.975	25.524	0.047	0.047	0.000	0.000	0.000	0.000
92	A	158	SER	0	-0.131	-0.077	28.321	0.004	0.004	0.000	0.000	0.000	0.000
93	A	159	MET	0	-0.030	-0.016	23.248	0.005	0.005	0.000	0.000	0.000	0.000
94	A	160	ASP	-1	-0.872	-0.915	28.714	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	161	ILE	0	-0.051	-0.011	23.022	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	162	LYS	1	0.781	0.867	26.200	0.059	0.059	0.000	0.000	0.000	0.000
97	A	163	LYS	1	0.807	0.920	23.474	0.086	0.086	0.000	0.000	0.000	0.000
98	A	164	ILE	0	-0.004	0.009	18.001	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	165	LYS	1	0.792	0.889	17.683	0.166	0.166	0.000	0.000	0.000	0.000
100	A	166	TYR	0	-0.050	-0.047	17.472	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	167	ILE	0	-0.009	-0.001	12.368	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	168	SER	0	-0.049	-0.041	15.759	0.015	0.015	0.000	0.000	0.000	0.000
103	A	169	ASP	-1	-0.712	-0.851	10.981	-0.197	-0.197	0.000	0.000	0.000	0.000
104	A	170	GLY	0	-0.006	0.000	14.027	0.026	0.026	0.000	0.000	0.000	0.000
105	A	171	ASN	0	-0.027	-0.011	14.501	0.031	0.031	0.000	0.000	0.000	0.000
106	A	172	SER	0	-0.025	-0.017	12.466	0.033	0.033	0.000	0.000	0.000	0.000
107	A	173	SER	0	0.025	0.019	10.162	0.026	0.026	0.000	0.000	0.000	0.000
108	A	174	PHE	0	0.050	0.014	5.339	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	175	THR	0	-0.041	-0.050	6.152	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	176	ASP	-1	-0.948	-0.980	7.335	0.377	0.377	0.000	0.000	0.000	0.000
111	A	177	SER	0	-0.005	-0.009	3.995	0.103	0.268	0.000	-0.028	-0.137	0.000
112	A	178	MET	0	-0.040	-0.012	2.710	-3.916	-1.584	4.046	-1.958	-4.420	-0.013
113	A	179	ASN	0	-0.060	-0.018	3.439	-0.681	-0.081	0.019	-0.257	-0.362	-0.002
114	A	180	MET	0	-0.048	-0.001	5.385	0.187	0.187	0.000	0.000	0.000	0.000
115	A	181	LEU	0	0.028	0.038	7.702	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	182	VAL	0	0.002	-0.023	10.839	0.089	0.089	0.000	0.000	0.000	0.000
117	A	183	ASP	-1	-0.754	-0.857	13.604	0.114	0.114	0.000	0.000	0.000	0.000
118	A	184	LYS	1	0.936	0.972	17.288	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	185	SER	0	0.013	-0.027	19.766	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	186	ASN	0	-0.075	-0.036	22.222	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	187	PHE	0	-0.062	-0.030	22.335	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	188	PHE	0	-0.040	-0.018	24.954	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	189	MET	0	-0.037	-0.014	20.542	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	190	GLY	0	0.032	0.031	20.709	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	191	MET	0	0.000	0.018	14.550	0.007	0.007	0.000	0.000	0.000	0.000
126	A	192	ARG	1	0.841	0.919	15.556	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	193	PRO	0	0.030	0.022	11.653	0.044	0.044	0.000	0.000	0.000	0.000
128	A	194	TRP	0	-0.022	-0.007	10.029	0.023	0.023	0.000	0.000	0.000	0.000
129	A	195	ARG	1	0.753	0.846	11.719	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	196	PHE	0	-0.015	-0.030	7.336	0.018	0.018	0.000	0.000	0.000	0.000
131	A	197	VAL	0	0.013	0.012	11.361	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	198	ALA	0	-0.006	-0.010	6.569	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	199	ILE	0	-0.009	0.010	8.472	0.040	0.040	0.000	0.000	0.000	0.000
134	A	200	VAL	0	-0.018	-0.013	5.696	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	201	GLU	-1	-0.790	-0.892	8.156	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	202	ASN	0	0.007	0.012	9.881	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	203	ASN	0	0.013	-0.002	7.562	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	204	ILE	0	0.005	0.017	5.507	-0.393	-0.393	0.000	0.000	0.000	0.000
139	A	205	LEU	0	-0.018	0.003	2.231	0.123	-0.278	2.889	-0.577	-1.911	-0.001
140	A	206	VAL	0	0.010	0.007	4.736	-0.162	-0.118	-0.001	-0.007	-0.036	0.000
141	A	207	LYS	1	0.831	0.896	7.456	0.304	0.304	0.000	0.000	0.000	0.000
142	A	208	MET	0	-0.028	0.010	5.069	0.032	0.032	0.000	0.000	0.000	0.000
143	A	209	PHE	0	-0.005	0.003	7.843	0.094	0.094	0.000	0.000	0.000	0.000
144	A	210	GLN	0	-0.007	-0.020	8.304	0.092	0.092	0.000	0.000	0.000	0.000
145	A	211	GLU	-1	-0.710	-0.809	11.413	0.051	0.051	0.000	0.000	0.000	0.000
146	A	212	LYS	1	0.875	0.923	13.080	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	213	ASP	-1	-0.903	-0.950	14.919	0.224	0.224	0.000	0.000	0.000	0.000
148	A	214	LYS	1	0.871	0.925	6.669	-0.981	-0.981	0.000	0.000	0.000	0.000
149	A	215	GLN	0	-0.073	-0.044	12.894	0.054	0.054	0.000	0.000	0.000	0.000
150	A	216	HIS	0	0.034	0.022	13.209	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	217	ASN	0	-0.068	-0.051	16.818	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	218	ILE	0	0.020	0.036	17.618	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	219	GLN	0	0.036	0.011	19.981	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	220	THR	0	-0.009	-0.013	21.361	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	221	ASP	-1	-0.811	-0.885	20.526	0.043	0.043	0.000	0.000	0.000	0.000
156	A	222	PRO	0	-0.041	-0.001	17.427	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	223	TYR	0	0.022	-0.011	18.628	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	224	ASP	-1	-0.868	-0.949	18.890	0.043	0.043	0.000	0.000	0.000	0.000
159	A	225	ILE	0	-0.003	0.007	14.121	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	226	SER	0	-0.025	-0.036	14.553	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	227	THR	0	-0.012	-0.009	15.827	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	228	VAL	0	0.064	0.029	18.504	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	229	ASN	0	-0.002	0.009	20.158	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	230	ASN	0	-0.024	-0.018	16.666	0.002	0.002	0.000	0.000	0.000	0.000
165	A	231	VAL	0	-0.004	0.003	14.724	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	232	LYS	1	0.809	0.884	17.106	0.069	0.069	0.000	0.000	0.000	0.000
167	A	233	GLU	-1	-0.787	-0.872	20.198	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	234	PHE	0	-0.032	-0.015	14.341	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	235	LEU	0	0.005	-0.007	15.269	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	236	LYS	1	0.798	0.887	18.477	0.063	0.063	0.000	0.000	0.000	0.000
171	A	237	ASN	0	-0.088	-0.046	21.048	0.006	0.006	0.000	0.000	0.000	0.000
172	A	238	ASN	0	-0.070	-0.014	17.344	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:ILE)