FMO DATABASE

FMODB ID: 5JJ3Z

Calculation Name: 3RH0-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3RH0

Chain ID: A

ChEMBL ID:
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UniProt ID: P0DKS7

Base Structure: X-ray

Registration Date: 2023-09-21

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	128
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1044904.172413
FMO2-HF: Nuclear repulsion	995441.060695
FMO2-HF: Total energy	-49463.111719
FMO2-MP2: Total energy	-49603.511351

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:1:MET)

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

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.
-24.116	-10.175	8.968	-7.473	-15.434	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.002

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	3	SER	0	0.012	0.012	3.315	-3.880	0.110	0.043	-2.112	-1.920	0.002
4	A	4	VAL	0	0.002	0.002	3.045	0.801	2.762	0.992	-0.684	-2.269	-0.003
5	A	5	LEU	0	0.006	0.012	4.905	-1.483	-1.421	0.002	-0.036	-0.027	0.000
6	A	6	PHE	0	0.030	0.018	5.357	0.299	0.299	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.021	-0.002	9.604	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	8	OCS	-1	-0.863	-0.902	13.338	0.195	0.195	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.046	0.027	16.665	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.051	0.032	20.110	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.033	0.019	14.559	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.073	0.038	17.769	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.037	0.003	18.327	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.906	0.951	15.533	-0.263	-0.263	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.021	-0.005	12.144	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.024	-0.010	11.580	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.012	0.006	12.929	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.005	0.008	9.252	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.026	0.014	8.128	-0.181	-0.181	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.014	-0.001	9.114	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.012	-0.016	10.704	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.001	-0.008	5.143	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.008	-0.019	7.136	-0.428	-0.428	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.802	0.922	9.045	0.540	0.540	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.069	-0.075	8.340	0.121	0.121	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.016	0.015	5.619	-0.275	-0.275	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.003	-0.001	7.018	0.256	0.256	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.849	-0.940	7.838	-1.188	-1.188	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.137	-0.057	7.521	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.033	-0.026	2.624	-1.032	-0.895	1.030	-0.176	-0.992	-0.001
31	A	31	GLU	-1	-0.824	-0.884	5.445	0.131	0.131	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.031	-0.026	4.459	0.228	0.365	-0.001	-0.010	-0.126	0.000
33	A	33	HIS	0	-0.035	-0.018	6.510	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.006	-0.022	8.852	0.158	0.158	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.008	0.018	11.641	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.017	-0.007	14.770	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.009	-0.003	17.624	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.903	0.940	20.374	-0.238	-0.238	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.028	0.005	20.411	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.009	0.004	22.148	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.022	-0.026	24.133	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.025	0.014	24.417	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.027	0.008	19.083	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.003	-0.007	21.677	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.028	-0.008	22.325	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.023	0.020	24.283	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.007	-0.026	18.773	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.007	0.003	19.566	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.856	-0.927	20.756	-0.135	-0.135	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.082	-0.043	19.781	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.033	0.012	14.780	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.051	0.034	18.308	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.837	-0.902	21.108	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.050	-0.012	16.721	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.012	-0.003	17.926	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.004	0.000	14.826	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.743	-0.860	16.086	-0.125	-0.125	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.040	-0.014	15.702	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.084	-0.059	17.244	0.046	0.046	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.012	-0.012	15.398	0.039	0.039	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.021	-0.002	17.358	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.010	-0.015	17.791	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.038	-0.015	18.093	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.789	0.902	14.537	-0.238	-0.238	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.055	0.004	18.031	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.014	-0.015	14.790	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.812	-0.897	15.731	0.396	0.396	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.023	-0.013	15.747	0.097	0.097	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.757	-0.849	16.228	0.527	0.527	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.013	0.014	11.541	0.093	0.093	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.034	-0.024	11.446	0.237	0.237	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.735	0.843	12.493	-0.426	-0.426	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.049	-0.059	11.026	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.031	0.000	6.600	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.781	-0.878	2.841	-0.464	1.418	0.313	-1.079	-1.116	-0.006
76	A	76	ARG	1	0.785	0.870	2.262	-6.302	-5.570	3.410	-0.878	-3.265	0.000
77	A	77	VAL	0	0.046	0.032	5.431	-0.449	-0.365	-0.001	-0.013	-0.070	0.000
78	A	78	VAL	0	0.015	0.004	6.223	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.017	-0.006	9.186	-0.272	-0.272	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.019	0.001	11.156	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.005	-0.015	14.550	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.852	-0.928	17.392	0.403	0.403	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.955	-0.973	20.102	0.282	0.282	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.048	-0.021	17.562	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.013	-0.013	18.459	0.067	0.067	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	-0.016	14.024	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.915	-0.944	16.110	0.612	0.612	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.023	-0.009	10.920	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.003	0.011	15.331	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.900	-0.966	16.362	0.648	0.648	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.066	-0.029	17.080	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.017	-0.016	12.335	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.029	-0.007	9.555	-0.141	-0.141	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.035	0.028	7.606	0.171	0.171	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.065	-0.023	7.084	-0.478	-0.478	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.003	-0.006	7.640	0.455	0.455	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.819	-0.881	6.613	1.440	1.440	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.818	0.901	9.977	-0.564	-0.564	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.082	-0.062	6.391	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.049	0.014	13.240	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.069	-0.041	14.550	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.896	-0.940	18.235	0.107	0.107	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.812	-0.885	21.550	0.077	0.077	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.038	0.000	23.359	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.906	-0.950	26.246	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.000	0.007	27.528	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.021	-0.036	28.892	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.004	-0.002	28.490	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.027	0.007	24.213	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.955	-0.956	25.039	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.857	0.893	22.926	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.030	-0.010	20.983	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.846	0.900	20.438	0.089	0.089	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.058	0.037	19.914	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.016	-0.005	17.949	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.742	0.818	16.239	0.195	0.195	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.785	-0.865	15.098	-0.248	-0.248	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.051	-0.013	15.394	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.026	-0.013	11.339	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.802	-0.862	10.740	-0.658	-0.658	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.011	-0.018	10.545	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.893	0.964	9.811	-0.351	-0.351	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.008	0.004	6.412	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.042	-0.039	5.808	-0.747	-0.747	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.044	-0.013	7.563	-0.261	-0.261	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.047	-0.023	2.336	-1.773	-0.201	1.451	-0.494	-2.529	0.002
127	A	127	LEU	0	-0.028	-0.010	2.436	-8.135	-4.910	1.728	-1.984	-2.968	-0.025
128	A	128	ALA	0	-0.063	-0.010	4.068	0.422	0.581	0.001	-0.007	-0.152	0.000

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