FMO DATABASE

FMODB ID: GNV11

Calculation Name: 3WTS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WTS

Chain ID: B

ChEMBL ID:

UniProt ID: P14921

Base Structure: X-ray

Registration Date: 2023-03-14

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1191905.915519
FMO2-HF: Nuclear repulsion	1137838.451019
FMO2-HF: Total energy	-54067.4645
FMO2-MP2: Total energy	-54223.460612

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(B:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-2.018	0.821	0.025	-1.265	-1.598	0

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.011

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

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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	B	4	VAL	0	-0.005	0.005	3.162	-1.968	0.201	0.015	-1.031	-1.152	0.001
4	B	5	VAL	0	-0.020	-0.004	3.788	-1.664	-1.127	0.010	-0.207	-0.340	-0.001
5	B	6	PRO	0	0.069	0.016	5.321	0.324	0.324	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.911	-0.951	8.274	-0.554	-0.554	0.000	0.000	0.000	0.000
7	B	8	GLN	0	0.022	-0.003	8.599	0.133	0.133	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.748	0.845	10.965	0.158	0.158	0.000	0.000	0.000	0.000
9	B	10	SER	0	0.049	0.008	14.658	0.028	0.028	0.000	0.000	0.000	0.000
10	B	11	LYS	1	0.805	0.897	9.839	0.697	0.697	0.000	0.000	0.000	0.000
11	B	12	PHE	0	-0.005	-0.006	13.702	0.023	0.023	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.851	-0.910	16.025	-0.128	-0.128	0.000	0.000	0.000	0.000
13	B	14	ASN	0	-0.047	-0.006	16.529	0.016	0.016	0.000	0.000	0.000	0.000
14	B	15	GLU	-1	-0.802	-0.896	13.294	-0.476	-0.476	0.000	0.000	0.000	0.000
15	B	16	GLU	-1	-0.809	-0.920	17.152	-0.138	-0.138	0.000	0.000	0.000	0.000
16	B	17	PHE	0	-0.025	-0.011	15.982	0.022	0.022	0.000	0.000	0.000	0.000
17	B	18	PHE	0	0.068	0.028	12.910	0.027	0.027	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.839	0.944	18.625	0.208	0.208	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.809	0.898	21.909	0.150	0.150	0.000	0.000	0.000	0.000
20	B	21	LEU	0	0.009	-0.004	19.651	0.017	0.017	0.000	0.000	0.000	0.000
21	B	22	SER	0	0.012	0.001	21.541	0.011	0.011	0.000	0.000	0.000	0.000
22	B	23	ARG	1	0.865	0.945	23.519	0.081	0.081	0.000	0.000	0.000	0.000
23	B	24	GLU	-1	-0.808	-0.910	26.987	-0.033	-0.033	0.000	0.000	0.000	0.000
24	B	25	CYS	0	-0.078	-0.043	26.948	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.810	-0.914	29.132	-0.033	-0.033	0.000	0.000	0.000	0.000
26	B	27	ILE	0	-0.066	-0.008	26.905	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.832	0.893	28.998	0.031	0.031	0.000	0.000	0.000	0.000
28	B	29	TYR	0	-0.010	-0.015	28.520	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	30	THR	0	-0.039	-0.032	25.835	0.001	0.001	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.053	0.046	28.734	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	32	PHE	0	0.024	-0.007	29.457	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	33	ARG	1	0.941	0.963	30.603	0.022	0.022	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.886	-0.931	33.982	0.006	0.006	0.000	0.000	0.000	0.000
34	B	35	ARG	1	0.804	0.895	35.501	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	36	PRO	0	0.025	0.004	38.077	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	37	HIS	0	0.040	-0.009	37.520	0.002	0.002	0.000	0.000	0.000	0.000
37	B	38	GLU	-1	-0.863	-0.915	39.773	0.019	0.019	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.696	-0.810	37.451	0.021	0.021	0.000	0.000	0.000	0.000
39	B	40	ARG	1	0.766	0.887	32.473	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	GLN	0	0.021	0.010	35.112	0.002	0.002	0.000	0.000	0.000	0.000
41	B	42	THR	0	-0.046	-0.025	36.524	0.003	0.003	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.812	0.898	32.840	-0.025	-0.025	0.000	0.000	0.000	0.000
43	B	44	PHE	0	0.037	0.022	29.730	0.005	0.005	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.032	0.018	31.975	0.003	0.003	0.000	0.000	0.000	0.000
45	B	46	ASN	0	-0.023	-0.022	33.636	0.002	0.002	0.000	0.000	0.000	0.000
46	B	47	ALA	0	0.022	0.026	28.656	0.006	0.006	0.000	0.000	0.000	0.000
47	B	48	CYS	0	0.031	0.006	28.905	0.006	0.006	0.000	0.000	0.000	0.000
48	B	49	ARG	1	0.863	0.932	29.744	-0.035	-0.035	0.000	0.000	0.000	0.000
49	B	50	ASP	-1	-0.855	-0.905	28.331	0.079	0.079	0.000	0.000	0.000	0.000
50	B	51	GLY	0	-0.003	0.008	26.429	0.012	0.012	0.000	0.000	0.000	0.000
51	B	52	ARG	1	0.802	0.885	24.217	-0.064	-0.064	0.000	0.000	0.000	0.000
52	B	53	SER	0	0.036	0.000	24.193	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	54	GLU	-1	-0.870	-0.920	23.845	0.032	0.032	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.027	0.021	24.194	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	56	ALA	0	0.001	0.003	24.026	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	57	PHE	0	0.056	0.020	21.505	0.006	0.006	0.000	0.000	0.000	0.000
57	B	58	VAL	0	-0.021	-0.011	26.132	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	59	ALA	0	-0.006	-0.009	28.833	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	60	THR	0	-0.034	-0.017	23.707	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.003	0.007	24.524	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	62	THR	0	-0.022	0.000	19.851	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	63	ASN	0	-0.030	-0.029	22.166	0.020	0.020	0.000	0.000	0.000	0.000
63	B	64	LEU	0	0.033	0.016	17.812	-0.016	-0.016	0.000	0.000	0.000	0.000
64	B	65	SER	0	-0.041	-0.004	19.242	0.015	0.015	0.000	0.000	0.000	0.000
65	B	66	LEU	0	-0.028	-0.010	19.381	0.002	0.002	0.000	0.000	0.000	0.000
66	B	67	GLN	0	0.030	-0.002	18.976	0.026	0.026	0.000	0.000	0.000	0.000
67	B	68	PHE	0	-0.032	-0.009	21.328	0.002	0.002	0.000	0.000	0.000	0.000
68	B	69	PHE	0	0.005	0.012	21.698	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	70	PRO	0	0.047	0.042	20.931	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	71	ALA	0	-0.038	-0.017	15.517	0.062	0.062	0.000	0.000	0.000	0.000
71	B	81	PRO	0	0.006	-0.014	29.258	0.003	0.003	0.000	0.000	0.000	0.000
72	B	82	SER	0	-0.028	-0.032	26.091	0.003	0.003	0.000	0.000	0.000	0.000
73	B	83	ARG	1	0.934	0.952	29.106	-0.077	-0.077	0.000	0.000	0.000	0.000
74	B	84	GLU	-1	-0.813	-0.872	26.118	0.074	0.074	0.000	0.000	0.000	0.000
75	B	85	TYR	0	-0.016	-0.029	22.389	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	86	VAL	0	-0.021	-0.015	26.682	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	87	ASP	-1	-0.867	-0.935	29.774	0.030	0.030	0.000	0.000	0.000	0.000
78	B	88	LEU	0	-0.017	-0.028	33.166	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	89	GLU	-1	-0.915	-0.947	36.583	0.031	0.031	0.000	0.000	0.000	0.000
80	B	90	ARG	1	0.890	0.970	31.915	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	91	GLU	-1	-0.805	-0.893	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	92	ALA	0	0.019	0.030	39.680	0.002	0.002	0.000	0.000	0.000	0.000
83	B	93	GLY	0	-0.021	-0.021	40.394	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	94	LYS	1	0.789	0.897	36.452	0.001	0.001	0.000	0.000	0.000	0.000
85	B	95	VAL	0	0.023	0.020	32.076	0.002	0.002	0.000	0.000	0.000	0.000
86	B	96	TYR	0	-0.065	-0.058	31.287	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	97	LEU	0	-0.025	-0.019	27.169	0.007	0.007	0.000	0.000	0.000	0.000
88	B	98	LYS	1	0.860	0.923	23.210	-0.062	-0.062	0.000	0.000	0.000	0.000
89	B	99	ALA	0	0.008	-0.001	20.489	0.014	0.014	0.000	0.000	0.000	0.000
90	B	100	PRO	0	0.021	0.036	16.784	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	101	MET	0	-0.045	-0.022	14.739	0.014	0.014	0.000	0.000	0.000	0.000
92	B	102	ILE	0	0.007	0.001	8.047	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	103	LEU	0	-0.015	-0.003	11.446	0.004	0.004	0.000	0.000	0.000	0.000
94	B	104	ASN	0	-0.025	-0.019	9.910	-0.057	-0.057	0.000	0.000	0.000	0.000
95	B	105	GLY	0	0.061	0.036	6.733	-0.130	-0.130	0.000	0.000	0.000	0.000
96	B	106	VAL	0	0.012	0.000	7.395	-0.054	-0.054	0.000	0.000	0.000	0.000
97	B	107	CYS	0	-0.042	0.011	9.786	0.122	0.122	0.000	0.000	0.000	0.000
98	B	108	VAL	0	-0.035	-0.020	12.180	-0.026	-0.026	0.000	0.000	0.000	0.000
99	B	109	ILE	0	0.004	0.011	15.835	0.039	0.039	0.000	0.000	0.000	0.000
100	B	110	TRP	0	0.028	0.007	19.178	-0.017	-0.017	0.000	0.000	0.000	0.000
101	B	111	LYS	1	0.804	0.862	21.293	0.025	0.025	0.000	0.000	0.000	0.000
102	B	112	GLY	0	0.054	0.026	24.989	-0.012	-0.012	0.000	0.000	0.000	0.000
103	B	113	TRP	0	-0.027	-0.003	28.393	0.010	0.010	0.000	0.000	0.000	0.000
104	B	114	ILE	0	-0.035	-0.012	29.577	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.786	-0.880	33.473	0.005	0.005	0.000	0.000	0.000	0.000
106	B	116	LEU	0	0.009	-0.015	35.966	0.000	0.000	0.000	0.000	0.000	0.000
107	B	117	HIS	1	0.828	0.900	37.925	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	118	ARG	1	0.840	0.899	38.070	0.012	0.012	0.000	0.000	0.000	0.000
109	B	119	LEU	0	-0.068	-0.020	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	120	ASP	-1	-0.805	-0.891	33.062	-0.019	-0.019	0.000	0.000	0.000	0.000
111	B	121	GLY	0	0.052	0.024	33.248	0.005	0.005	0.000	0.000	0.000	0.000
112	B	122	MET	0	-0.055	-0.012	31.086	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	123	GLY	0	0.051	0.018	27.472	0.009	0.009	0.000	0.000	0.000	0.000
114	B	124	CYS	0	-0.080	-0.029	24.786	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	125	LEU	0	-0.004	0.001	18.038	0.008	0.008	0.000	0.000	0.000	0.000
116	B	126	GLU	-1	-0.779	-0.870	20.475	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	127	PHE	0	0.013	0.008	13.382	0.006	0.006	0.000	0.000	0.000	0.000
118	B	128	ASP	-1	-0.832	-0.920	15.001	0.105	0.105	0.000	0.000	0.000	0.000
119	B	129	GLU	-1	-0.800	-0.887	15.077	-0.072	-0.072	0.000	0.000	0.000	0.000
120	B	130	GLU	-1	-0.950	-0.965	15.950	0.114	0.114	0.000	0.000	0.000	0.000
121	B	131	ARG	1	0.830	0.890	10.985	-0.418	-0.418	0.000	0.000	0.000	0.000
122	B	132	ALA	0	0.029	0.010	10.954	0.061	0.061	0.000	0.000	0.000	0.000
123	B	133	GLN	0	0.018	0.011	10.602	0.033	0.033	0.000	0.000	0.000	0.000
124	B	134	GLN	0	0.002	-0.008	11.947	0.078	0.078	0.000	0.000	0.000	0.000
125	B	135	GLU	-1	-0.812	-0.870	6.539	1.520	1.520	0.000	0.000	0.000	0.000
126	B	136	ASP	-1	-0.844	-0.928	7.177	-0.126	-0.126	0.000	0.000	0.000	0.000
127	B	137	ALA	0	-0.056	-0.018	8.261	0.031	0.031	0.000	0.000	0.000	0.000
128	B	138	LEU	0	-0.070	-0.027	6.508	0.041	0.041	0.000	0.000	0.000	0.000
129	B	139	ALA	0	-0.039	-0.025	3.886	0.163	0.296	0.000	-0.027	-0.106	0.000
130	B	140	GLN	0	-0.080	-0.020	5.530	-0.461	-0.461	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)