FMO DATABASE

FMODB ID: N92VQ

Calculation Name: 3A7M-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7M

Chain ID: B

ChEMBL ID:

UniProt ID: P0A1N2

Base Structure: X-ray

Registration Date: 2023-06-22

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-789241.873707
FMO2-HF: Nuclear repulsion	742892.396643
FMO2-HF: Total energy	-46349.477064
FMO2-MP2: Total energy	-46485.028433

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:THR)

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

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.
-21.427	-18.857	13.271	-7.26	-8.582	0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.041

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	THR	0	-0.025	-0.010	1.955	-13.902	-11.693	7.147	-4.520	-4.836	0.035
4	B	5	VAL	0	0.034	0.013	1.733	-4.548	-4.856	6.124	-2.611	-3.205	0.006
5	B	6	GLU	-1	-0.883	-0.937	3.810	-3.118	-2.449	0.000	-0.129	-0.541	0.000
6	B	7	PHE	0	-0.037	-0.021	5.886	0.401	0.401	0.000	0.000	0.000	0.000
7	B	8	ILE	0	0.011	0.000	6.647	-0.050	-0.050	0.000	0.000	0.000	0.000
8	B	9	ASN	0	-0.030	-0.019	7.992	-0.003	-0.003	0.000	0.000	0.000	0.000
9	B	10	ARG	1	0.915	0.962	7.965	0.543	0.543	0.000	0.000	0.000	0.000
10	B	11	TRP	0	0.084	0.028	11.795	0.042	0.042	0.000	0.000	0.000	0.000
11	B	12	GLN	0	-0.020	-0.003	10.752	-0.107	-0.107	0.000	0.000	0.000	0.000
12	B	13	ARG	1	0.932	0.960	13.595	0.392	0.392	0.000	0.000	0.000	0.000
13	B	14	ILE	0	0.017	0.016	15.450	0.026	0.026	0.000	0.000	0.000	0.000
14	B	15	ALA	0	0.016	0.019	17.359	0.023	0.023	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.026	-0.013	16.200	0.012	0.012	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.022	-0.010	19.173	0.014	0.014	0.000	0.000	0.000	0.000
17	B	18	SER	0	0.053	0.025	21.554	0.018	0.018	0.000	0.000	0.000	0.000
18	B	19	GLN	0	-0.046	-0.028	22.715	0.019	0.019	0.000	0.000	0.000	0.000
19	B	20	SER	0	-0.042	-0.015	23.775	0.007	0.007	0.000	0.000	0.000	0.000
20	B	21	LEU	0	0.027	0.000	25.517	0.008	0.008	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.015	0.000	27.461	0.010	0.010	0.000	0.000	0.000	0.000
22	B	23	GLU	-1	-0.829	-0.898	26.850	-0.112	-0.112	0.000	0.000	0.000	0.000
23	B	24	LEU	0	-0.058	-0.007	28.724	0.006	0.006	0.000	0.000	0.000	0.000
24	B	25	ALA	0	-0.008	-0.002	31.802	0.006	0.006	0.000	0.000	0.000	0.000
25	B	26	GLN	0	-0.073	-0.040	31.902	0.001	0.001	0.000	0.000	0.000	0.000
26	B	27	ARG	1	0.744	0.846	29.835	0.102	0.102	0.000	0.000	0.000	0.000
27	B	28	GLY	0	0.020	0.015	35.761	0.004	0.004	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.849	-0.900	33.042	-0.088	-0.088	0.000	0.000	0.000	0.000
29	B	30	TRP	0	0.036	-0.014	34.376	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	31	ASP	-1	-0.909	-0.954	35.461	-0.068	-0.068	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.002	0.005	31.548	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.004	0.002	30.156	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.009	-0.011	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	35	GLN	0	-0.041	-0.009	30.827	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.009	-0.021	26.084	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	37	GLU	-1	-0.910	-0.961	26.330	-0.093	-0.093	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.065	0.048	26.910	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	39	SER	0	-0.027	-0.022	23.621	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	40	TYR	0	-0.075	-0.051	22.071	-0.031	-0.031	0.000	0.000	0.000	0.000
40	B	41	LEU	0	0.034	0.022	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	42	GLN	0	0.015	-0.005	23.161	-0.008	-0.008	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.094	-0.041	18.856	-0.039	-0.039	0.000	0.000	0.000	0.000
43	B	44	ILE	0	0.019	0.007	18.525	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.873	-0.931	19.716	-0.083	-0.083	0.000	0.000	0.000	0.000
45	B	46	THR	0	-0.024	-0.033	16.314	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.070	-0.048	14.163	-0.032	-0.032	0.000	0.000	0.000	0.000
47	B	48	MET	0	-0.059	-0.025	15.427	0.038	0.038	0.000	0.000	0.000	0.000
48	B	49	GLU	-1	-0.848	-0.881	17.647	-0.137	-0.137	0.000	0.000	0.000	0.000
49	B	50	LYS	1	0.762	0.872	12.359	0.265	0.265	0.000	0.000	0.000	0.000
50	B	51	GLN	0	0.011	0.012	11.672	0.086	0.086	0.000	0.000	0.000	0.000
51	B	52	THR	0	0.009	0.001	10.976	-0.058	-0.058	0.000	0.000	0.000	0.000
52	B	53	PRO	0	-0.044	-0.013	6.300	0.028	0.028	0.000	0.000	0.000	0.000
53	B	54	PRO	0	0.046	0.011	6.832	0.039	0.039	0.000	0.000	0.000	0.000
54	B	55	GLY	0	-0.008	0.004	7.221	-0.164	-0.164	0.000	0.000	0.000	0.000
55	B	56	ILE	0	-0.025	-0.009	7.884	0.313	0.313	0.000	0.000	0.000	0.000
56	B	57	THR	0	0.030	0.013	9.047	-0.358	-0.358	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.894	0.913	11.307	-0.295	-0.295	0.000	0.000	0.000	0.000
58	B	59	SER	0	0.031	0.002	11.870	-0.042	-0.042	0.000	0.000	0.000	0.000
59	B	60	ILE	0	0.008	0.011	6.560	-0.037	-0.037	0.000	0.000	0.000	0.000
60	B	61	GLN	0	0.023	0.018	10.844	-0.130	-0.130	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.813	-0.894	13.635	0.162	0.162	0.000	0.000	0.000	0.000
62	B	63	MET	0	-0.033	-0.003	10.967	-0.061	-0.061	0.000	0.000	0.000	0.000
63	B	64	VAL	0	-0.010	-0.005	11.119	-0.071	-0.071	0.000	0.000	0.000	0.000
64	B	65	ALA	0	0.017	0.002	14.006	-0.059	-0.059	0.000	0.000	0.000	0.000
65	B	66	GLY	0	-0.039	-0.013	16.971	-0.027	-0.027	0.000	0.000	0.000	0.000
66	B	67	TYR	0	0.053	0.018	12.989	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	68	ILE	0	-0.001	0.020	16.654	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	69	LYS	1	0.909	0.960	19.579	-0.117	-0.117	0.000	0.000	0.000	0.000
69	B	70	GLN	0	0.056	0.037	20.962	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	71	THR	0	-0.026	-0.024	19.993	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	72	LEU	0	-0.011	-0.010	22.601	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.911	-0.953	25.483	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	74	ASN	0	-0.026	-0.043	23.245	0.006	0.006	0.000	0.000	0.000	0.000
74	B	75	GLU	-1	-0.832	-0.893	26.628	-0.067	-0.067	0.000	0.000	0.000	0.000
75	B	76	GLN	0	-0.045	-0.022	28.373	0.005	0.005	0.000	0.000	0.000	0.000
76	B	77	LEU	0	-0.032	-0.016	29.589	0.001	0.001	0.000	0.000	0.000	0.000
77	B	78	LEU	0	0.031	0.022	28.868	0.001	0.001	0.000	0.000	0.000	0.000
78	B	79	LYS	1	0.975	0.981	31.953	0.025	0.025	0.000	0.000	0.000	0.000
79	B	80	GLY	0	-0.017	-0.004	34.098	0.003	0.003	0.000	0.000	0.000	0.000
80	B	81	LEU	0	0.004	0.000	33.554	0.001	0.001	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.001	-0.005	33.167	0.000	0.000	0.000	0.000	0.000	0.000
82	B	83	GLN	0	-0.106	-0.054	37.288	0.001	0.001	0.000	0.000	0.000	0.000
83	B	84	GLN	0	0.021	0.008	39.937	0.000	0.000	0.000	0.000	0.000	0.000
84	B	85	ARG	1	0.872	0.930	40.012	0.044	0.044	0.000	0.000	0.000	0.000
85	B	86	LEU	0	0.010	0.003	41.591	0.000	0.000	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.848	-0.904	43.232	-0.022	-0.022	0.000	0.000	0.000	0.000
87	B	88	GLU	-1	-0.879	-0.935	44.160	-0.035	-0.035	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.002	-0.007	43.770	0.001	0.001	0.000	0.000	0.000	0.000
89	B	90	SER	0	-0.032	-0.028	46.697	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	SER	0	-0.040	-0.018	49.196	0.002	0.002	0.000	0.000	0.000	0.000
91	B	92	LEU	0	-0.035	-0.016	50.567	0.001	0.001	0.000	0.000	0.000	0.000
92	B	93	ILE	0	0.003	0.006	49.732	0.001	0.001	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.027	0.022	53.797	0.001	0.001	0.000	0.000	0.000	0.000
94	B	95	GLN	0	0.058	0.030	55.893	0.001	0.001	0.000	0.000	0.000	0.000
95	B	96	SER	0	0.008	0.020	56.961	0.001	0.001	0.000	0.000	0.000	0.000
96	B	97	THR	0	-0.014	-0.017	58.656	0.000	0.000	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.871	0.923	60.576	0.018	0.018	0.000	0.000	0.000	0.000
98	B	99	GLN	0	0.067	0.058	60.914	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.970	0.995	63.022	0.016	0.016	0.000	0.000	0.000	0.000
100	B	101	SER	0	-0.003	-0.013	65.771	0.000	0.000	0.000	0.000	0.000	0.000
101	B	102	LEU	0	0.039	0.013	64.077	0.001	0.001	0.000	0.000	0.000	0.000
102	B	103	ASN	0	-0.026	-0.026	65.262	0.000	0.000	0.000	0.000	0.000	0.000
103	B	104	ASN	0	-0.013	-0.006	68.435	0.000	0.000	0.000	0.000	0.000	0.000
104	B	105	ALA	0	-0.037	-0.016	70.731	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	TYR	0	0.054	0.026	70.215	0.000	0.000	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.018	0.015	72.204	0.000	0.000	0.000	0.000	0.000	0.000
107	B	108	ARG	1	0.907	0.945	73.969	0.013	0.013	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.019	0.014	74.775	0.000	0.000	0.000	0.000	0.000	0.000
109	B	110	SER	0	-0.024	-0.031	74.448	0.000	0.000	0.000	0.000	0.000	0.000
110	B	111	GLY	0	0.000	0.014	77.134	0.000	0.000	0.000	0.000	0.000	0.000
111	B	112	MET	0	-0.057	-0.024	79.894	0.000	0.000	0.000	0.000	0.000	0.000
112	B	113	LEU	0	-0.007	-0.013	82.588	0.000	0.000	0.000	0.000	0.000	0.000
113	B	114	LEU	0	-0.031	-0.014	85.715	0.000	0.000	0.000	0.000	0.000	0.000
114	B	115	VAL	0	-0.037	-0.006	82.916	0.000	0.000	0.000	0.000	0.000	0.000
115	B	116	PRO	0	-0.010	0.004	86.354	0.000	0.000	0.000	0.000	0.000	0.000
116	B	117	ASP	-1	-0.883	-0.933	86.708	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	118	ALA	0	-0.075	-0.045	87.859	0.000	0.000	0.000	0.000	0.000	0.000

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