FMO DATABASE

FMODB ID: KGG33

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1046701.630509
FMO2-HF: Nuclear repulsion	997239.033292
FMO2-HF: Total energy	-49462.597216
FMO2-MP2: Total energy	-49603.052776

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.
-18.665	-6.344	13.948	-8.529	-17.74	-0.032

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 : -0.073 / q_NPA : -0.033

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	0.071	0.060	3.319	-4.230	-0.094	0.213	-2.029	-2.321	0.000
4	A	4	VAL	0	0.016	0.006	2.775	0.695	2.878	2.705	-1.309	-3.579	-0.011
5	A	5	LEU	0	0.000	0.015	4.603	-1.381	-1.295	0.009	-0.028	-0.067	0.000
6	A	6	PHE	0	-0.001	-0.004	4.864	0.218	0.218	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.031	0.004	9.192	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	8	OCS	-1	-0.866	-0.917	12.775	0.082	0.082	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.054	0.034	15.973	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.044	0.027	19.582	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.022	0.015	14.515	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.082	0.040	17.417	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.029	0.005	18.016	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	LYS	1	1.002	0.995	14.720	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.027	-0.008	11.969	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.036	-0.017	11.518	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.001	0.023	13.027	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	0.005	8.736	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.011	0.007	8.350	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.008	9.418	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.022	-0.022	10.304	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.009	-0.004	5.245	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.021	-0.004	7.226	-0.237	-0.237	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.865	0.952	9.380	0.308	0.308	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.118	-0.121	8.399	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.038	0.000	5.932	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.000	0.015	7.404	0.314	0.314	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.827	-0.935	8.046	-0.429	-0.429	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.168	-0.087	7.911	0.082	0.082	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.025	-0.021	3.068	-0.750	-0.214	0.136	-0.126	-0.546	-0.001
31	A	31	GLU	-1	-0.917	-0.942	5.551	0.120	0.120	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.026	-0.011	5.174	0.358	0.358	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.031	0.024	7.022	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.009	-0.007	8.820	0.074	0.074	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.010	-0.002	11.494	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.008	-0.004	14.620	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.000	-0.007	17.401	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.892	0.930	19.579	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.030	0.009	20.172	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	-0.007	21.664	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.017	-0.021	23.697	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.023	0.008	24.135	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.040	-0.003	19.109	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.002	0.003	20.938	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.077	0.007	21.923	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.018	0.024	23.984	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.015	-0.036	18.472	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.001	0.004	19.568	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.867	-0.933	20.864	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.083	-0.041	19.419	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.023	0.008	14.822	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.050	0.025	18.276	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.785	-0.867	21.036	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.069	-0.021	16.478	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.026	-0.015	18.316	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.017	0.000	14.861	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.800	-0.908	15.958	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.037	-0.016	15.594	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.090	-0.043	17.118	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.042	0.020	16.459	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.032	-0.008	17.464	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.002	-0.016	17.826	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.044	-0.023	18.140	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.829	0.929	14.597	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.041	-0.001	17.944	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.006	-0.008	14.485	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.817	-0.898	15.338	0.219	0.219	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.002	-0.005	15.195	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.802	-0.908	15.979	0.235	0.235	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.030	0.018	11.420	0.033	0.033	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.035	-0.020	11.083	0.140	0.140	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.803	0.903	11.784	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.058	-0.067	10.824	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.022	0.011	6.355	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.803	-0.903	2.860	-3.817	-0.779	0.621	-1.938	-1.720	-0.014
76	A	76	ARG	1	0.880	0.938	2.222	-2.473	-2.768	5.638	-1.253	-4.090	0.000
77	A	77	VAL	0	0.047	0.033	4.800	0.073	0.206	-0.001	-0.019	-0.112	0.000
78	A	78	VAL	0	0.018	0.007	6.017	-0.173	-0.173	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.019	-0.005	8.777	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.046	-0.021	10.430	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.033	-0.030	13.703	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.888	-0.959	17.118	0.102	0.102	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.946	-0.961	19.834	0.087	0.087	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.070	-0.032	16.991	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.003	-0.001	18.113	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	-0.017	13.877	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.901	-0.933	16.165	0.201	0.201	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.057	-0.028	10.009	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.001	0.007	14.373	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.871	-0.953	15.691	0.170	0.170	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.090	-0.040	16.697	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.034	-0.016	11.877	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.021	-0.011	9.863	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.034	0.037	7.349	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.075	-0.036	6.508	-0.198	-0.198	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.016	-0.018	7.294	0.361	0.361	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.921	-0.958	6.518	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.881	0.933	9.579	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.068	-0.031	6.651	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.013	0.001	12.918	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.047	-0.035	14.661	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.913	-0.950	18.196	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.825	-0.917	21.473	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.024	0.011	22.923	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.923	-0.971	25.791	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.025	0.025	27.437	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.020	-0.032	28.315	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.001	-0.004	27.828	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.021	0.000	23.835	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.932	-0.948	24.973	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.843	0.922	21.765	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.029	-0.014	20.550	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.802	0.864	20.177	0.061	0.061	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.071	0.050	19.999	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.028	-0.017	17.261	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.805	0.878	16.015	0.127	0.127	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.826	-0.910	15.135	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.064	-0.025	15.624	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.028	-0.024	10.969	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.796	-0.845	10.824	-0.470	-0.470	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.014	0.006	10.987	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.884	0.953	9.589	0.085	0.085	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.024	0.016	5.851	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.021	-0.008	6.011	-0.517	-0.517	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.038	-0.018	7.454	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.063	-0.033	2.076	-1.295	-1.088	3.952	-0.731	-3.428	0.004
127	A	127	LEU	0	-0.044	-0.021	2.720	-4.562	-2.405	0.674	-1.099	-1.733	-0.010
128	A	128	ALA	0	-0.059	-0.006	4.022	0.656	0.796	0.001	0.003	-0.144	0.000

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