FMO DATABASE

FMODB ID: 3JG9L

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	OptH
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	-2021216.310041
FMO2-HF: Nuclear repulsion	1948131.171834
FMO2-HF: Total energy	-73085.138206
FMO2-MP2: Total energy	-73292.348128

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.
-16.939	-10.957	22.892	-9.764	-19.108	-0.04

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 : -0.020 / q_NPA : -0.022

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	-0.875	-0.952	2.966	-4.157	-1.128	0.280	-1.445	-1.863	-0.002
4	A	62	ASN	0	-0.050	-0.032	5.348	0.090	0.156	-0.001	-0.001	-0.064	0.000
5	A	63	ASP	-1	-0.882	-0.910	2.006	-3.553	-2.277	4.469	-2.818	-2.927	-0.013
6	A	64	LEU	0	-0.041	-0.031	3.178	-0.670	0.137	0.162	-0.266	-0.702	-0.003
7	A	65	ILE	0	-0.002	-0.005	2.264	-4.224	-3.899	6.673	-2.737	-4.261	-0.019
8	A	66	PRO	0	0.005	0.011	1.976	-0.199	-0.979	3.165	0.362	-2.747	0.007
9	A	67	ASN	0	0.035	0.039	3.968	0.105	0.197	0.003	-0.027	-0.068	0.000
10	A	68	VAL	0	-0.013	-0.009	7.597	0.138	0.138	0.000	0.000	0.000	0.000
11	A	69	LYS	1	0.935	0.970	9.881	0.157	0.157	0.000	0.000	0.000	0.000
12	A	70	VAL	0	-0.005	0.013	11.324	0.023	0.023	0.000	0.000	0.000	0.000
13	A	71	MET	0	-0.007	0.004	14.125	0.006	0.006	0.000	0.000	0.000	0.000
14	A	72	ILE	0	0.021	0.015	16.537	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	73	ASP	-1	-0.778	-0.899	19.086	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.055	0.021	22.517	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	75	ARG	1	0.918	0.949	23.672	0.085	0.085	0.000	0.000	0.000	0.000
18	A	76	ASN	0	-0.035	-0.011	21.500	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	77	MET	0	-0.007	-0.001	16.467	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	78	ASN	0	-0.051	-0.001	21.734	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	87	PRO	0	0.050	0.026	32.895	0.001	0.001	0.000	0.000	0.000	0.000
22	A	88	ASN	0	-0.072	-0.075	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	89	ASP	-1	-0.876	-0.926	26.918	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	90	PHE	0	-0.064	-0.031	23.169	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	91	THR	0	0.058	0.025	20.074	0.012	0.012	0.000	0.000	0.000	0.000
26	A	92	SER	0	-0.050	-0.027	17.701	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	93	ILE	0	-0.003	-0.005	14.643	0.009	0.009	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.836	-0.916	12.247	-0.307	-0.307	0.000	0.000	0.000	0.000
29	A	95	THR	0	-0.033	-0.041	7.339	0.034	0.034	0.000	0.000	0.000	0.000
30	A	96	HIS	0	-0.014	-0.023	5.852	0.190	0.190	0.000	0.000	0.000	0.000
31	A	97	GLU	-1	-0.926	-0.951	10.436	-0.258	-0.258	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.042	-0.021	12.506	0.018	0.018	0.000	0.000	0.000	0.000
33	A	99	PHE	0	0.000	-0.029	9.602	0.034	0.034	0.000	0.000	0.000	0.000
34	A	100	ASN	0	-0.008	0.005	11.639	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	101	ASN	0	-0.091	-0.055	13.484	0.029	0.029	0.000	0.000	0.000	0.000
36	A	102	LYS	1	0.891	0.961	13.513	0.389	0.389	0.000	0.000	0.000	0.000
37	A	103	LYS	1	0.929	0.985	12.480	0.242	0.242	0.000	0.000	0.000	0.000
38	A	104	ILE	0	-0.035	-0.019	10.967	0.054	0.054	0.000	0.000	0.000	0.000
39	A	105	LEU	0	-0.020	0.002	11.102	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.002	-0.006	7.530	0.034	0.034	0.000	0.000	0.000	0.000
41	A	107	ILE	0	0.016	-0.010	11.160	0.000	0.000	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.009	0.006	10.232	0.004	0.004	0.000	0.000	0.000	0.000
43	A	109	MET	0	-0.004	-0.020	12.348	0.031	0.031	0.000	0.000	0.000	0.000
44	A	110	PRO	0	0.022	0.018	15.493	0.002	0.002	0.000	0.000	0.000	0.000
45	A	111	GLY	0	-0.002	-0.022	16.964	0.011	0.011	0.000	0.000	0.000	0.000
46	A	112	ALA	0	0.047	0.032	19.816	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	113	PHE	0	-0.032	-0.023	22.267	0.010	0.010	0.000	0.000	0.000	0.000
48	A	114	THR	0	-0.021	0.001	21.966	0.008	0.008	0.000	0.000	0.000	0.000
49	A	115	PRO	0	0.050	0.014	24.796	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.002	-0.019	21.605	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	117	OCS	-1	-0.792	-0.893	19.141	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	118	SER	0	-0.005	-0.012	21.895	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	119	THR	0	-0.069	-0.045	25.167	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	120	LYS	1	0.929	0.973	24.055	0.013	0.013	0.000	0.000	0.000	0.000
55	A	121	MET	0	-0.016	0.020	15.387	0.000	0.000	0.000	0.000	0.000	0.000
56	A	122	ILE	0	0.027	0.013	19.009	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	123	PRO	0	0.039	0.012	21.803	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	124	GLY	0	0.007	0.022	23.681	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	125	TYR	0	-0.017	-0.044	17.022	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	126	GLU	-1	-0.756	-0.891	21.196	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	127	GLU	-1	-0.988	-0.983	23.700	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	128	GLU	-1	-0.863	-0.929	22.638	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	129	TYR	0	-0.045	-0.046	20.206	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	130	ASP	-1	-0.861	-0.947	22.252	-0.128	-0.128	0.000	0.000	0.000	0.000
65	A	131	TYR	0	-0.003	0.011	21.446	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	132	PHE	0	0.003	-0.011	18.263	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	133	ILE	0	-0.001	0.004	19.249	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	134	LYS	1	0.907	0.950	21.369	0.112	0.112	0.000	0.000	0.000	0.000
69	A	135	GLU	-1	-0.965	-0.982	23.950	-0.114	-0.114	0.000	0.000	0.000	0.000
70	A	136	ASN	0	-0.049	-0.018	18.855	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	137	ASN	0	-0.074	-0.033	18.657	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	138	PHE	0	-0.029	-0.012	12.993	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	139	ASP	-1	-0.800	-0.901	16.546	-0.279	-0.279	0.000	0.000	0.000	0.000
74	A	140	ASP	-1	-0.786	-0.885	16.551	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	141	ILE	0	-0.035	-0.006	15.507	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	142	TYR	0	0.009	0.012	12.684	0.013	0.013	0.000	0.000	0.000	0.000
77	A	143	CYS	0	-0.045	0.011	13.910	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	144	ILE	0	0.019	0.000	10.218	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	145	THR	0	0.015	-0.004	13.886	0.016	0.016	0.000	0.000	0.000	0.000
80	A	146	ASN	0	0.005	-0.019	14.534	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	147	ASN	0	0.031	0.035	16.117	0.012	0.012	0.000	0.000	0.000	0.000
82	A	148	ASP	-1	-0.767	-0.879	18.845	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	149	ILE	0	0.022	-0.007	19.909	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	150	TYR	0	-0.025	-0.007	22.040	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	151	VAL	0	0.007	-0.003	23.484	0.001	0.001	0.000	0.000	0.000	0.000
86	A	152	LEU	0	0.007	0.009	18.186	0.002	0.002	0.000	0.000	0.000	0.000
87	A	153	LYS	1	0.919	0.984	22.747	0.079	0.079	0.000	0.000	0.000	0.000
88	A	154	SER	0	-0.068	-0.040	25.458	0.003	0.003	0.000	0.000	0.000	0.000
89	A	155	TRP	0	0.010	0.009	20.067	0.001	0.001	0.000	0.000	0.000	0.000
90	A	156	PHE	0	0.083	0.031	20.172	0.002	0.002	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.936	0.976	25.834	0.053	0.053	0.000	0.000	0.000	0.000
92	A	158	SER	0	-0.147	-0.091	28.375	0.004	0.004	0.000	0.000	0.000	0.000
93	A	159	MET	0	-0.023	-0.016	23.414	0.005	0.005	0.000	0.000	0.000	0.000
94	A	160	ASP	-1	-0.946	-0.957	28.980	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	161	ILE	0	-0.061	-0.016	23.254	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	162	LYS	1	0.870	0.919	26.420	0.075	0.075	0.000	0.000	0.000	0.000
97	A	163	LYS	1	0.824	0.927	23.566	0.107	0.107	0.000	0.000	0.000	0.000
98	A	164	ILE	0	0.015	0.018	18.232	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	165	LYS	1	0.795	0.909	17.927	0.192	0.192	0.000	0.000	0.000	0.000
100	A	166	TYR	0	-0.069	-0.058	17.741	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	167	ILE	0	-0.002	0.002	12.556	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	168	SER	0	-0.036	-0.033	15.919	0.015	0.015	0.000	0.000	0.000	0.000
103	A	169	ASP	-1	-0.714	-0.866	11.478	-0.179	-0.179	0.000	0.000	0.000	0.000
104	A	170	GLY	0	-0.012	-0.005	14.136	0.030	0.030	0.000	0.000	0.000	0.000
105	A	171	ASN	0	-0.033	-0.014	15.172	0.027	0.027	0.000	0.000	0.000	0.000
106	A	172	SER	0	-0.017	-0.013	12.994	0.035	0.035	0.000	0.000	0.000	0.000
107	A	173	SER	0	0.029	0.017	10.734	0.050	0.050	0.000	0.000	0.000	0.000
108	A	174	PHE	0	0.042	0.009	5.812	0.016	0.016	0.000	0.000	0.000	0.000
109	A	175	THR	0	-0.037	-0.036	6.835	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	176	ASP	-1	-0.963	-0.986	7.416	0.491	0.491	0.000	0.000	0.000	0.000
111	A	177	SER	0	0.015	0.008	4.393	0.166	0.280	-0.001	-0.007	-0.106	0.000
112	A	178	MET	0	-0.037	-0.010	2.764	-3.223	-1.396	3.596	-1.734	-3.689	-0.007
113	A	179	ASN	0	-0.038	-0.005	3.452	-0.741	-0.145	0.018	-0.261	-0.353	-0.002
114	A	180	MET	0	-0.062	-0.018	5.429	0.146	0.146	0.000	0.000	0.000	0.000
115	A	181	LEU	0	0.040	0.035	7.716	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	182	VAL	0	-0.026	-0.029	10.863	0.094	0.094	0.000	0.000	0.000	0.000
117	A	183	ASP	-1	-0.761	-0.889	13.613	0.128	0.128	0.000	0.000	0.000	0.000
118	A	184	LYS	1	0.937	0.972	17.298	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	185	SER	0	0.014	-0.021	19.776	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	186	ASN	0	-0.065	-0.019	22.260	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	187	PHE	0	-0.051	-0.024	22.126	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	188	PHE	0	-0.035	-0.016	24.964	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	189	MET	0	-0.043	-0.018	20.355	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	190	GLY	0	0.033	0.034	20.739	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	191	MET	0	0.007	0.018	14.535	0.004	0.004	0.000	0.000	0.000	0.000
126	A	192	ARG	1	0.838	0.918	15.591	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	193	PRO	0	0.032	0.022	11.713	0.047	0.047	0.000	0.000	0.000	0.000
128	A	194	TRP	0	-0.041	-0.015	10.047	0.024	0.024	0.000	0.000	0.000	0.000
129	A	195	ARG	1	0.782	0.872	11.730	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	196	PHE	0	-0.027	-0.033	7.349	0.014	0.014	0.000	0.000	0.000	0.000
131	A	197	VAL	0	0.012	0.015	11.558	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	198	ALA	0	-0.003	-0.010	6.706	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	199	ILE	0	-0.015	0.007	8.527	0.059	0.059	0.000	0.000	0.000	0.000
134	A	200	VAL	0	-0.018	-0.013	5.852	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	201	GLU	-1	-0.881	-0.945	8.045	-0.360	-0.360	0.000	0.000	0.000	0.000
136	A	202	ASN	0	0.004	0.008	9.724	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	203	ASN	0	0.005	-0.011	7.571	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	204	ILE	0	0.003	0.020	5.545	-0.453	-0.453	0.000	0.000	0.000	0.000
139	A	205	LEU	0	-0.026	-0.004	2.109	0.789	-0.642	4.529	-0.821	-2.277	-0.001
140	A	206	VAL	0	0.022	0.015	4.653	-0.160	-0.099	-0.001	-0.009	-0.051	0.000
141	A	207	LYS	1	0.928	0.975	7.395	0.357	0.357	0.000	0.000	0.000	0.000
142	A	208	MET	0	-0.001	0.016	5.335	0.017	0.017	0.000	0.000	0.000	0.000
143	A	209	PHE	0	-0.028	-0.009	7.853	0.113	0.113	0.000	0.000	0.000	0.000
144	A	210	GLN	0	0.010	-0.008	8.349	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	211	GLU	-1	-0.710	-0.831	11.384	0.025	0.025	0.000	0.000	0.000	0.000
146	A	212	LYS	1	0.963	0.966	13.043	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	213	ASP	-1	-0.911	-0.951	14.853	0.208	0.208	0.000	0.000	0.000	0.000
148	A	214	LYS	1	0.864	0.918	6.776	-1.031	-1.031	0.000	0.000	0.000	0.000
149	A	215	GLN	0	-0.061	-0.033	12.862	0.071	0.071	0.000	0.000	0.000	0.000
150	A	216	HIS	0	0.039	0.028	13.481	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	217	ASN	0	-0.055	-0.034	16.807	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	218	ILE	0	0.004	0.028	17.368	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	219	GLN	0	0.026	0.004	19.965	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	220	THR	0	-0.015	-0.018	21.112	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	221	ASP	-1	-0.821	-0.894	20.529	0.030	0.030	0.000	0.000	0.000	0.000
156	A	222	PRO	0	-0.049	-0.005	17.444	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	223	TYR	0	0.019	-0.012	18.731	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	224	ASP	-1	-0.948	-0.988	18.873	0.011	0.011	0.000	0.000	0.000	0.000
159	A	225	ILE	0	0.000	0.010	14.194	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	226	SER	0	-0.033	-0.030	14.795	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	227	THR	0	-0.004	-0.005	16.002	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	228	VAL	0	0.053	0.033	18.638	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	229	ASN	0	0.005	0.003	20.267	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	230	ASN	0	-0.006	0.000	16.618	0.005	0.005	0.000	0.000	0.000	0.000
165	A	231	VAL	0	-0.003	0.000	14.823	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	232	LYS	1	0.867	0.911	17.161	0.090	0.090	0.000	0.000	0.000	0.000
167	A	233	GLU	-1	-0.939	-0.959	20.238	-0.082	-0.082	0.000	0.000	0.000	0.000
168	A	234	PHE	0	-0.016	-0.014	13.996	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	235	LEU	0	-0.001	-0.012	15.061	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	236	LYS	1	0.936	0.983	18.409	0.092	0.092	0.000	0.000	0.000	0.000
171	A	237	ASN	0	-0.086	-0.052	20.956	0.012	0.012	0.000	0.000	0.000	0.000
172	A	238	ASN	0	-0.072	-0.009	17.119	0.003	0.003	0.000	0.000	0.000	0.000

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