FMO DATABASE

FMODB ID: NNGRQ

Calculation Name: 3CT6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CT6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CIV6

Base Structure: X-ray

Registration Date: 2023-09-23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1115116.043563
FMO2-HF: Nuclear repulsion	1064545.048582
FMO2-HF: Total energy	-50570.99498
FMO2-MP2: Total energy	-50717.477884

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.
-8.574	-3.598	2.776	-2.663	-5.09	-0.012

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 : -0.009 / q_NPA : -0.006

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	A	3	TYR	0	0.032	0.004	3.188	-4.113	-0.662	0.095	-1.327	-2.220	0.004
4	A	4	GLY	0	0.045	0.023	6.049	0.506	0.506	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.082	-0.031	9.749	-0.203	-0.203	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.064	0.034	12.862	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.052	-0.027	15.359	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.063	0.032	18.372	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.061	-0.058	20.989	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.004	-0.001	24.685	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.044	0.017	27.847	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.054	0.030	27.644	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.935	-0.979	28.105	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.005	-0.006	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.023	23.743	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.025	-0.016	23.928	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.003	-0.006	25.758	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.017	0.009	21.644	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.964	0.987	19.199	0.085	0.085	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.928	0.956	22.254	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.012	0.010	24.647	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.013	0.002	18.129	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.804	0.893	16.492	0.085	0.085	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.997	-0.979	21.803	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.089	-0.041	19.789	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.016	0.008	16.639	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.939	0.972	18.334	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.081	-0.058	15.145	0.084	0.084	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.026	0.019	12.682	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.071	0.045	10.710	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.030	-0.012	12.634	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.061	-0.030	15.387	0.046	0.046	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.003	-0.013	17.435	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.014	0.011	20.443	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.058	-0.005	22.855	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.030	0.009	25.758	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.006	0.019	27.380	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.838	-0.931	27.667	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.119	-0.072	30.349	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.007	-0.005	32.531	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.915	-0.926	33.662	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.024	-0.016	31.526	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.009	-0.014	29.626	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.010	-0.002	24.116	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.014	-0.020	25.051	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.062	0.036	19.626	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.829	-0.911	21.377	-0.112	-0.112	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.805	0.892	22.076	0.112	0.112	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.030	-0.018	18.064	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.061	0.040	16.421	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.019	-0.011	17.393	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.006	0.008	18.137	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.006	-0.003	12.387	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.836	-0.942	13.517	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-1.009	-0.997	14.727	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.104	-0.050	11.245	0.075	0.075	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.925	-0.978	10.997	0.435	0.435	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.060	-0.012	6.825	0.278	0.278	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.812	-0.918	4.853	1.238	1.238	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.072	-0.035	2.268	-4.992	-3.593	2.682	-1.328	-2.753	-0.016
61	A	61	LEU	0	-0.010	0.000	5.448	0.286	0.286	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.022	-0.004	8.106	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.007	0.001	11.057	0.205	0.205	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.007	-0.004	13.990	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.059	0.011	17.706	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.742	-0.805	21.014	-0.240	-0.240	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.055	-0.040	24.722	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.079	0.028	25.246	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.014	-0.024	25.618	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.068	-0.028	22.816	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.814	0.922	17.068	0.518	0.518	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.055	0.021	20.845	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.003	-0.021	21.488	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.001	0.007	16.583	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.845	-0.923	16.822	-0.538	-0.538	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.007	-0.005	17.420	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.003	-0.005	15.290	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.038	-0.027	12.854	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.957	-0.971	13.127	-0.355	-0.355	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.137	-0.061	15.526	0.051	0.051	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.034	-0.017	11.150	0.048	0.048	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.892	-0.929	9.014	-0.137	-0.137	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.764	0.910	7.211	-0.210	-0.210	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.900	-0.942	4.162	-2.125	-1.999	-0.001	-0.008	-0.117	0.000
85	A	85	LEU	0	-0.026	-0.025	6.963	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.040	-0.015	8.286	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.005	-0.004	10.615	0.090	0.090	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.006	-0.005	11.890	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.023	-0.012	16.434	0.063	0.063	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.071	0.040	18.610	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.009	0.007	21.210	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.003	0.006	20.727	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.033	0.008	21.323	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.857	-0.944	22.148	-0.269	-0.269	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.049	0.018	19.671	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.028	0.021	17.178	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.022	-0.004	17.476	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.012	-0.014	17.849	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.000	-0.003	13.540	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.001	-0.014	13.853	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.010	0.011	15.206	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.027	-0.018	14.085	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.013	-0.008	8.213	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.797	-0.902	11.940	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.064	-0.016	14.533	0.065	0.065	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.019	-0.007	10.889	0.049	0.049	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.058	-0.013	10.730	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.033	-0.001	8.019	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.086	0.026	6.117	0.067	0.067	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.984	-0.993	8.165	-0.690	-0.690	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.072	0.037	11.058	0.127	0.127	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.005	-0.014	9.608	0.102	0.102	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.904	0.953	9.963	1.615	1.615	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.926	-0.943	13.860	-0.430	-0.430	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.048	-0.032	16.223	0.107	0.107	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.011	0.001	14.500	0.064	0.064	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.915	-0.928	18.099	-0.406	-0.406	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.892	0.929	19.712	0.428	0.428	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.130	-0.065	20.726	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.005	0.011	20.191	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.034	-0.013	22.402	0.037	0.037	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.908	-0.964	24.070	-0.271	-0.271	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.758	0.872	22.185	0.367	0.367	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.981	0.982	26.094	0.208	0.208	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.061	-0.017	29.337	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.017	-0.007	28.185	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.002	-0.007	30.908	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.012	0.007	32.764	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.005	-0.010	35.966	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.010	0.024	38.161	0.006	0.006	0.000	0.000	0.000	0.000

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