FMO DATABASE

FMODB ID: 98Q42

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	OptAll
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	-2021966.789987
FMO2-HF: Nuclear repulsion	1948880.647029
FMO2-HF: Total energy	-73086.142957
FMO2-MP2: Total energy	-73293.39597

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.
-18.853	-6.429	12.553	-8.595	-16.384	-0.053

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 : -0.023 / q_NPA : -0.015

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	-0.769	-0.859	3.547	-3.068	-0.843	0.002	-1.089	-1.138	0.002
4	A	62	ASN	0	-0.038	-0.031	5.948	0.362	0.362	0.000	0.000	0.000	0.000
5	A	63	ASP	-1	-0.852	-0.896	2.229	-4.616	-0.959	2.872	-3.198	-3.332	-0.031
6	A	64	LEU	0	-0.026	-0.018	3.933	-0.247	0.108	0.005	-0.077	-0.282	0.000
7	A	65	ILE	0	-0.012	-0.003	2.230	-3.849	-1.715	2.206	-1.716	-2.624	-0.010
8	A	66	PRO	0	0.013	0.012	2.178	-0.881	-0.298	2.245	-0.146	-2.682	0.005
9	A	67	ASN	0	-0.013	-0.005	4.137	0.304	0.381	0.001	-0.024	-0.054	0.000
10	A	68	VAL	0	-0.010	-0.011	7.682	0.122	0.122	0.000	0.000	0.000	0.000
11	A	69	LYS	1	0.871	0.945	10.212	0.325	0.325	0.000	0.000	0.000	0.000
12	A	70	VAL	0	0.008	0.020	11.627	0.010	0.010	0.000	0.000	0.000	0.000
13	A	71	MET	0	-0.016	-0.009	14.441	0.029	0.029	0.000	0.000	0.000	0.000
14	A	72	ILE	0	0.032	0.017	16.527	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	73	ASP	-1	-0.747	-0.867	19.162	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.051	0.028	22.184	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	75	ARG	1	0.918	0.945	23.537	0.128	0.128	0.000	0.000	0.000	0.000
18	A	76	ASN	0	-0.013	0.003	21.296	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	77	MET	0	-0.003	0.004	16.361	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	78	ASN	0	-0.107	-0.043	21.489	0.008	0.008	0.000	0.000	0.000	0.000
21	A	87	PRO	0	0.020	-0.001	32.869	0.000	0.000	0.000	0.000	0.000	0.000
22	A	88	ASN	0	-0.017	-0.007	28.334	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	89	ASP	-1	-0.863	-0.935	27.054	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	90	PHE	0	-0.030	-0.015	23.674	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	91	THR	0	0.041	0.019	20.404	0.018	0.018	0.000	0.000	0.000	0.000
26	A	92	SER	0	-0.039	-0.012	18.017	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	93	ILE	0	0.016	0.005	14.836	0.021	0.021	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.787	-0.889	12.806	-0.476	-0.476	0.000	0.000	0.000	0.000
29	A	95	THR	0	-0.003	-0.017	7.790	0.069	0.069	0.000	0.000	0.000	0.000
30	A	96	HIS	0	-0.019	-0.030	6.067	0.206	0.206	0.000	0.000	0.000	0.000
31	A	97	GLU	-1	-0.947	-0.958	10.843	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.020	-0.015	12.360	0.024	0.024	0.000	0.000	0.000	0.000
33	A	99	PHE	0	-0.004	-0.017	9.604	0.034	0.034	0.000	0.000	0.000	0.000
34	A	100	ASN	0	0.030	0.034	11.640	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	101	ASN	0	-0.103	-0.083	13.775	0.056	0.056	0.000	0.000	0.000	0.000
36	A	102	LYS	1	0.891	0.967	14.253	0.441	0.441	0.000	0.000	0.000	0.000
37	A	103	LYS	1	0.819	0.913	13.417	0.268	0.268	0.000	0.000	0.000	0.000
38	A	104	ILE	0	-0.018	-0.011	11.606	0.046	0.046	0.000	0.000	0.000	0.000
39	A	105	LEU	0	-0.007	0.012	11.742	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.026	-0.016	7.620	0.014	0.014	0.000	0.000	0.000	0.000
41	A	107	ILE	0	0.013	-0.005	11.122	0.003	0.003	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.010	-0.005	10.394	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	109	MET	0	0.002	-0.011	12.483	0.054	0.054	0.000	0.000	0.000	0.000
44	A	110	PRO	0	0.039	0.026	15.797	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	111	GLY	0	0.018	-0.007	17.436	0.010	0.010	0.000	0.000	0.000	0.000
46	A	112	ALA	0	0.023	0.017	19.769	0.008	0.008	0.000	0.000	0.000	0.000
47	A	113	PHE	0	-0.007	-0.020	22.500	0.011	0.011	0.000	0.000	0.000	0.000
48	A	114	THR	0	-0.018	0.010	21.971	0.014	0.014	0.000	0.000	0.000	0.000
49	A	115	PRO	0	0.051	0.019	24.768	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	116	THR	0	0.009	0.001	20.947	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	117	OCS	-1	-0.788	-0.872	18.879	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	118	SER	0	0.036	-0.004	21.808	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	119	THR	0	-0.076	-0.057	25.195	0.004	0.004	0.000	0.000	0.000	0.000
54	A	120	LYS	1	0.865	0.931	23.165	0.049	0.049	0.000	0.000	0.000	0.000
55	A	121	MET	0	-0.015	0.022	14.899	0.001	0.001	0.000	0.000	0.000	0.000
56	A	122	ILE	0	0.032	0.015	18.704	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	123	PRO	0	0.029	0.006	21.519	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	124	GLY	0	0.018	0.020	23.211	0.001	0.001	0.000	0.000	0.000	0.000
59	A	125	TYR	0	-0.021	-0.045	16.530	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	126	GLU	-1	-0.726	-0.852	20.963	-0.168	-0.168	0.000	0.000	0.000	0.000
61	A	127	GLU	-1	-0.946	-0.965	23.547	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	128	GLU	-1	-0.809	-0.910	22.718	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	129	TYR	0	-0.040	-0.042	20.370	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	130	ASP	-1	-0.805	-0.891	22.550	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	131	TYR	0	0.024	0.035	22.018	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	132	PHE	0	-0.001	-0.008	17.736	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	133	ILE	0	-0.017	-0.002	19.899	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	134	LYS	1	0.808	0.884	22.006	0.128	0.128	0.000	0.000	0.000	0.000
69	A	135	GLU	-1	-0.934	-0.969	24.287	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	136	ASN	0	-0.061	-0.041	19.179	0.002	0.002	0.000	0.000	0.000	0.000
71	A	137	ASN	0	-0.063	-0.027	19.348	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	138	PHE	0	-0.002	-0.005	13.576	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	139	ASP	-1	-0.816	-0.902	17.270	-0.287	-0.287	0.000	0.000	0.000	0.000
74	A	140	ASP	-1	-0.786	-0.862	16.988	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	141	ILE	0	-0.037	-0.009	15.941	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	142	TYR	0	0.008	0.011	12.823	0.015	0.015	0.000	0.000	0.000	0.000
77	A	143	CYS	0	-0.065	-0.019	14.242	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	144	ILE	0	0.008	-0.004	10.175	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	145	THR	0	0.000	-0.007	13.884	0.016	0.016	0.000	0.000	0.000	0.000
80	A	146	ASN	0	0.003	-0.016	14.619	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	147	ASN	0	0.031	0.032	16.258	0.023	0.023	0.000	0.000	0.000	0.000
82	A	148	ASP	-1	-0.759	-0.864	19.094	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	149	ILE	0	0.019	-0.006	19.847	0.000	0.000	0.000	0.000	0.000	0.000
84	A	150	TYR	0	-0.009	0.001	22.240	0.005	0.005	0.000	0.000	0.000	0.000
85	A	151	VAL	0	0.006	0.004	23.971	0.007	0.007	0.000	0.000	0.000	0.000
86	A	152	LEU	0	-0.003	0.006	18.472	0.008	0.008	0.000	0.000	0.000	0.000
87	A	153	LYS	1	0.829	0.920	22.760	0.147	0.147	0.000	0.000	0.000	0.000
88	A	154	SER	0	-0.067	-0.051	25.256	0.010	0.010	0.000	0.000	0.000	0.000
89	A	155	TRP	0	-0.013	-0.009	20.094	0.003	0.003	0.000	0.000	0.000	0.000
90	A	156	PHE	0	0.071	0.026	20.237	0.005	0.005	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.941	0.974	25.718	0.096	0.096	0.000	0.000	0.000	0.000
92	A	158	SER	0	-0.129	-0.085	28.444	0.008	0.008	0.000	0.000	0.000	0.000
93	A	159	MET	0	-0.030	-0.004	23.617	0.008	0.008	0.000	0.000	0.000	0.000
94	A	160	ASP	-1	-0.851	-0.907	29.021	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	161	ILE	0	-0.027	0.001	23.340	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	162	LYS	1	0.748	0.849	26.483	0.100	0.100	0.000	0.000	0.000	0.000
97	A	163	LYS	1	0.788	0.905	23.832	0.131	0.131	0.000	0.000	0.000	0.000
98	A	164	ILE	0	0.002	0.001	18.412	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	165	LYS	1	0.790	0.881	17.812	0.242	0.242	0.000	0.000	0.000	0.000
100	A	166	TYR	0	-0.041	-0.043	17.712	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	167	ILE	0	-0.020	-0.005	12.558	0.000	0.000	0.000	0.000	0.000	0.000
102	A	168	SER	0	-0.046	-0.042	15.977	0.009	0.009	0.000	0.000	0.000	0.000
103	A	169	ASP	-1	-0.703	-0.844	11.383	-0.514	-0.514	0.000	0.000	0.000	0.000
104	A	170	GLY	0	0.003	0.008	14.530	0.020	0.020	0.000	0.000	0.000	0.000
105	A	171	ASN	0	-0.030	-0.019	14.741	0.051	0.051	0.000	0.000	0.000	0.000
106	A	172	SER	0	-0.008	-0.010	12.924	0.026	0.026	0.000	0.000	0.000	0.000
107	A	173	SER	0	0.019	0.021	10.352	0.001	0.001	0.000	0.000	0.000	0.000
108	A	174	PHE	0	0.035	0.009	5.429	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	175	THR	0	-0.055	-0.054	6.576	-0.229	-0.229	0.000	0.000	0.000	0.000
110	A	176	ASP	-1	-0.940	-0.977	7.775	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	177	SER	0	0.010	-0.007	4.292	0.073	0.193	-0.001	-0.015	-0.105	0.000
112	A	178	MET	0	-0.042	-0.019	2.525	-4.486	-1.954	3.045	-1.486	-4.092	-0.013
113	A	179	ASN	0	-0.077	-0.028	3.321	-1.465	-0.580	0.031	-0.443	-0.474	-0.004
114	A	180	MET	0	-0.056	-0.013	5.336	0.352	0.414	-0.001	-0.004	-0.056	0.000
115	A	181	LEU	0	0.014	0.035	7.771	0.000	0.000	0.000	0.000	0.000	0.000
116	A	182	VAL	0	0.011	-0.016	10.910	0.115	0.115	0.000	0.000	0.000	0.000
117	A	183	ASP	-1	-0.752	-0.854	13.643	0.020	0.020	0.000	0.000	0.000	0.000
118	A	184	LYS	1	0.931	0.975	17.350	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	185	SER	0	-0.013	-0.031	20.031	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	186	ASN	0	-0.059	-0.040	22.173	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	187	PHE	0	-0.071	-0.029	22.697	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	188	PHE	0	-0.041	-0.027	25.197	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	189	MET	0	-0.046	-0.009	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	190	GLY	0	0.036	0.027	21.020	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	191	MET	0	0.000	0.007	14.641	0.011	0.011	0.000	0.000	0.000	0.000
126	A	192	ARG	1	0.825	0.922	15.719	0.055	0.055	0.000	0.000	0.000	0.000
127	A	193	PRO	0	0.035	0.012	11.753	0.027	0.027	0.000	0.000	0.000	0.000
128	A	194	TRP	0	-0.019	-0.003	10.298	0.065	0.065	0.000	0.000	0.000	0.000
129	A	195	ARG	1	0.739	0.832	12.121	0.019	0.019	0.000	0.000	0.000	0.000
130	A	196	PHE	0	-0.009	-0.022	7.349	0.022	0.022	0.000	0.000	0.000	0.000
131	A	197	VAL	0	0.021	0.022	11.096	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	198	ALA	0	-0.015	-0.017	6.722	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	199	ILE	0	-0.001	0.019	8.559	0.066	0.066	0.000	0.000	0.000	0.000
134	A	200	VAL	0	-0.013	-0.011	6.312	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	201	GLU	-1	-0.780	-0.892	8.742	-0.307	-0.307	0.000	0.000	0.000	0.000
136	A	202	ASN	0	0.004	0.008	10.378	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	203	ASN	0	0.005	-0.007	8.062	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	204	ILE	0	0.001	0.016	6.163	-0.372	-0.372	0.000	0.000	0.000	0.000
139	A	205	LEU	0	-0.017	-0.004	2.352	0.083	-0.232	2.150	-0.390	-1.445	-0.002
140	A	206	VAL	0	-0.001	0.005	5.252	-0.005	0.007	-0.001	0.000	-0.011	0.000
141	A	207	LYS	1	0.824	0.897	8.059	0.310	0.310	0.000	0.000	0.000	0.000
142	A	208	MET	0	-0.028	-0.004	4.606	-0.110	-0.013	-0.001	-0.007	-0.089	0.000
143	A	209	PHE	0	0.003	-0.001	7.885	0.148	0.148	0.000	0.000	0.000	0.000
144	A	210	GLN	0	0.020	-0.013	8.155	0.076	0.076	0.000	0.000	0.000	0.000
145	A	211	GLU	-1	-0.755	-0.836	10.994	0.017	0.017	0.000	0.000	0.000	0.000
146	A	212	LYS	1	0.879	0.931	12.971	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	213	ASP	-1	-0.899	-0.953	15.058	0.198	0.198	0.000	0.000	0.000	0.000
148	A	214	LYS	1	0.860	0.928	6.456	-0.575	-0.575	0.000	0.000	0.000	0.000
149	A	215	GLN	0	-0.062	-0.033	12.894	0.075	0.075	0.000	0.000	0.000	0.000
150	A	216	HIS	0	0.040	0.023	12.983	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	217	ASN	0	-0.064	-0.052	16.696	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	218	ILE	0	0.016	0.040	17.588	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	219	GLN	0	0.044	0.017	19.984	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	220	THR	0	-0.009	-0.012	21.248	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	221	ASP	-1	-0.799	-0.869	20.679	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	222	PRO	0	-0.031	0.003	17.531	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	223	TYR	0	0.012	-0.020	18.207	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	224	ASP	-1	-0.866	-0.936	18.560	0.020	0.020	0.000	0.000	0.000	0.000
159	A	225	ILE	0	0.001	0.015	13.779	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	226	SER	0	0.002	-0.026	14.113	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	227	THR	0	-0.025	-0.015	15.435	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	228	VAL	0	0.042	0.018	18.334	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	229	ASN	0	0.001	0.005	19.971	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	230	ASN	0	-0.032	-0.018	16.299	0.013	0.013	0.000	0.000	0.000	0.000
165	A	231	VAL	0	0.012	0.009	14.554	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	232	LYS	1	0.812	0.895	16.956	0.105	0.105	0.000	0.000	0.000	0.000
167	A	233	GLU	-1	-0.791	-0.871	20.220	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	234	PHE	0	-0.012	0.002	14.699	0.007	0.007	0.000	0.000	0.000	0.000
169	A	235	LEU	0	0.010	-0.004	15.653	0.001	0.001	0.000	0.000	0.000	0.000
170	A	236	LYS	1	0.801	0.879	18.724	0.078	0.078	0.000	0.000	0.000	0.000
171	A	237	ASN	0	-0.102	-0.058	21.305	0.012	0.012	0.000	0.000	0.000	0.000
172	A	238	ASN	0	-0.078	-0.021	17.699	0.011	0.011	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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