FMO DATABASE

FMODB ID: 4JJ3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1046705.694707
FMO2-HF: Nuclear repulsion	997242.749768
FMO2-HF: Total energy	-49462.944939
FMO2-MP2: Total energy	-49603.391803

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.
-18.648	-6.836	12.696	-7.406	-17.102	-0.019

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 : -0.036 / 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	0.046	0.042	3.384	-5.351	-0.405	0.274	-2.517	-2.703	0.002
4	A	4	VAL	0	0.021	0.002	2.741	1.186	3.507	3.090	-1.397	-4.015	-0.012
5	A	5	LEU	0	-0.003	0.015	4.427	-1.419	-1.314	0.009	-0.035	-0.079	0.000
6	A	6	PHE	0	0.004	0.000	5.173	0.338	0.338	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.020	-0.001	9.420	-0.154	-0.154	0.000	0.000	0.000	0.000
8	A	8	OCS	-1	-0.847	-0.916	13.024	0.070	0.070	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.052	0.039	16.212	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.058	0.033	19.869	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.026	0.015	14.313	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.076	0.041	17.560	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.027	0.007	18.340	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.964	0.970	14.957	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.011	-0.007	12.278	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.008	-0.005	11.784	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.004	0.024	13.251	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	0.003	8.971	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.016	0.009	8.485	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.020	-0.008	9.516	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.023	-0.024	10.555	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.009	-0.005	5.483	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.008	-0.010	7.545	-0.347	-0.347	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.853	0.941	9.283	0.575	0.575	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.097	-0.089	8.546	0.119	0.119	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.030	0.007	5.855	-0.191	-0.191	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.007	0.008	7.484	0.250	0.250	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.837	-0.933	8.101	-1.245	-1.245	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.149	-0.067	7.860	-0.142	-0.142	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.012	-0.015	2.555	-0.932	-0.738	0.928	-0.189	-0.932	-0.001
31	A	31	GLU	-1	-0.871	-0.909	5.402	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.021	-0.019	4.647	0.046	0.159	-0.001	-0.008	-0.104	0.000
33	A	33	HIS	0	-0.022	-0.011	6.444	0.160	0.160	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.012	0.002	8.661	0.090	0.090	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.004	0.010	11.387	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.008	-0.008	14.534	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.002	-0.009	17.466	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.890	0.929	19.640	-0.158	-0.158	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.033	0.009	19.973	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.003	-0.007	21.738	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.017	-0.020	23.786	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.024	0.008	24.131	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.036	-0.001	19.059	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.001	-0.009	21.342	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.066	0.010	22.243	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.019	0.027	24.246	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.002	-0.029	18.760	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.004	0.000	19.881	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.867	-0.933	21.175	-0.182	-0.182	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.075	-0.044	19.714	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.022	0.002	15.006	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.052	0.027	18.562	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.815	-0.884	21.342	-0.190	-0.190	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.058	-0.019	16.747	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.012	0.000	18.490	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.019	-0.001	15.126	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.778	-0.883	16.053	-0.209	-0.209	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.036	-0.002	15.831	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.080	-0.055	17.179	0.047	0.047	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.002	-0.005	15.763	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.027	-0.010	17.281	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.005	-0.015	17.612	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.032	-0.014	17.951	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.801	0.908	14.234	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.043	-0.002	17.791	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.001	-0.012	14.489	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.807	-0.898	15.183	0.303	0.303	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.012	-0.009	15.173	0.087	0.087	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.760	-0.853	15.934	0.481	0.481	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	0.023	11.033	0.075	0.075	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.041	-0.023	11.035	0.220	0.220	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.741	0.843	11.748	-0.359	-0.359	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.059	-0.062	10.858	0.037	0.037	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.016	0.014	6.253	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.796	-0.894	2.807	0.801	2.254	0.523	-0.829	-1.148	-0.004
76	A	76	ARG	1	0.806	0.891	2.171	-4.616	-5.047	5.203	-1.105	-3.667	0.001
77	A	77	VAL	0	0.047	0.034	5.001	-0.455	-0.344	-0.001	-0.015	-0.094	0.000
78	A	78	VAL	0	0.010	0.002	5.843	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.012	-0.002	8.881	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.045	-0.018	10.598	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.018	-0.028	13.694	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.859	-0.937	17.078	0.277	0.277	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.972	-0.973	19.853	0.181	0.181	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.055	-0.025	17.131	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.005	-0.004	18.205	0.065	0.065	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	-0.016	13.967	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.907	-0.937	16.269	0.500	0.500	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.041	-0.019	10.061	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.006	0.008	14.731	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.881	-0.952	16.003	0.616	0.616	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.081	-0.040	16.750	0.047	0.047	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.042	-0.017	12.242	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.001	-0.006	9.930	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.038	0.039	7.353	0.228	0.228	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.073	-0.035	6.707	-0.409	-0.409	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.013	-0.014	7.448	0.340	0.340	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.837	-0.907	6.752	0.869	0.869	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.860	0.921	9.524	-0.444	-0.444	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.080	-0.050	6.182	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.039	0.017	13.011	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.068	-0.046	14.320	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.905	-0.942	17.965	0.047	0.047	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.815	-0.885	21.187	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.024	0.010	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.911	-0.956	25.596	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.004	0.006	27.315	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.016	-0.031	28.265	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.004	-0.002	27.969	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.027	0.004	24.173	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.944	-0.954	25.029	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.835	0.888	21.877	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.022	-0.011	20.672	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.832	0.894	20.219	0.127	0.127	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.067	0.044	19.933	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.028	-0.013	17.347	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.761	0.840	16.046	0.247	0.247	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.791	-0.878	15.067	-0.320	-0.320	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.041	-0.002	15.373	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.026	-0.023	10.982	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.803	-0.863	10.635	-0.762	-0.762	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.024	-0.029	10.796	-0.150	-0.150	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.908	0.968	9.413	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.014	0.011	6.118	-0.181	-0.181	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.033	-0.024	5.948	-0.670	-0.670	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.038	-0.018	7.838	-0.243	-0.243	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.063	-0.028	2.182	-1.426	-0.368	1.975	-0.466	-2.567	0.001
127	A	127	LEU	0	-0.044	-0.021	2.618	-4.075	-2.286	0.696	-0.837	-1.648	-0.006
128	A	128	ALA	0	-0.057	-0.005	4.526	0.081	0.234	0.000	-0.008	-0.145	0.000

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