FMO DATABASE

FMODB ID: VQY61

Calculation Name: 3CE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CE7

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWT5

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-640457.044351
FMO2-HF: Nuclear repulsion	604360.958312
FMO2-HF: Total energy	-36096.08604
FMO2-MP2: Total energy	-36200.906948

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-12.984	-5.463	5.128	-3.757	-8.891	-0.016

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	14	ASP	-1	-0.836	-0.928	2.611	-6.516	-3.299	1.022	-1.696	-2.542	0.000
4	A	15	THR	0	0.031	0.016	3.391	1.263	1.304	0.014	0.188	-0.244	0.000
5	A	16	ASP	-1	-0.937	-0.961	4.349	0.086	0.283	-0.001	-0.011	-0.184	0.000
6	A	17	ILE	0	0.068	0.027	5.042	-0.326	-0.259	-0.001	0.000	-0.065	0.000
7	A	18	ASN	0	-0.008	0.009	6.910	0.000	0.000	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.046	-0.017	2.230	-0.222	-0.029	1.750	-0.652	-1.291	-0.002
9	A	20	VAL	0	0.044	0.024	2.618	-2.733	-0.588	0.827	-1.061	-1.911	-0.008
10	A	21	THR	0	0.006	-0.012	3.391	0.643	0.600	0.015	0.179	-0.151	0.000
11	A	22	ASN	0	-0.057	-0.038	5.111	0.063	0.063	0.000	0.000	0.000	0.000
12	A	23	TYR	0	-0.026	-0.009	2.774	-0.648	0.699	0.519	-0.443	-1.423	-0.003
13	A	24	ILE	0	0.070	0.033	4.808	0.156	0.205	-0.001	-0.007	-0.042	0.000
14	A	25	VAL	0	-0.005	0.000	7.787	0.113	0.113	0.000	0.000	0.000	0.000
15	A	26	GLY	0	-0.024	-0.009	8.339	0.036	0.036	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.047	-0.020	7.953	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	28	CYS	0	0.022	0.036	10.555	0.005	0.005	0.000	0.000	0.000	0.000
18	A	29	GLN	0	0.007	-0.013	12.576	0.078	0.078	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.841	0.931	11.602	-0.559	-0.559	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.080	0.052	14.811	0.013	0.013	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.064	-0.018	17.215	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.022	-0.003	19.732	0.045	0.045	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.884	0.927	21.323	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	35	GLY	0	-0.050	-0.040	21.022	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.853	-0.909	20.467	0.051	0.051	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.865	0.926	18.715	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.061	0.038	14.400	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	39	THR	0	-0.064	-0.041	14.817	0.031	0.031	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.078	0.022	11.980	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.001	-0.001	14.029	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.026	-0.003	17.426	0.010	0.010	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.970	0.998	18.557	0.110	0.110	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.062	0.019	15.885	0.024	0.024	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.862	-0.940	19.967	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-1.050	-1.022	23.040	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.081	-0.021	18.171	0.019	0.019	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.870	0.946	22.546	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	49	THR	0	0.108	0.047	21.599	0.025	0.025	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.862	0.919	18.259	-0.166	-0.166	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.942	-0.964	23.825	0.007	0.007	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.939	-0.968	26.537	0.063	0.063	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.810	0.907	26.930	0.023	0.023	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.081	-0.048	25.874	0.009	0.009	0.000	0.000	0.000	0.000
44	A	55	TRP	0	0.013	-0.009	16.254	0.018	0.018	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.818	-0.906	23.393	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	57	CYS	0	0.005	-0.025	22.843	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.026	0.010	22.753	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.754	-0.875	20.108	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.015	-0.002	18.069	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.000	0.009	17.883	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.915	-0.970	18.300	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.031	-0.014	10.993	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.010	-0.017	13.438	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.014	0.018	13.742	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.855	-0.927	12.112	-0.180	-0.180	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.107	-0.068	8.755	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.859	-0.937	9.331	-0.750	-0.750	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.989	-0.993	11.377	-0.348	-0.348	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.096	-0.042	5.489	0.022	0.022	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.054	-0.049	2.321	-1.240	-0.932	0.984	-0.254	-1.038	-0.003
61	A	72	ASP	-1	-0.919	-0.935	7.114	-1.337	-1.337	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.084	-0.050	9.494	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.013	-0.012	12.143	0.082	0.082	0.000	0.000	0.000	0.000
64	A	75	VAL	0	-0.055	-0.038	14.098	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.034	-0.010	16.643	0.041	0.041	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.826	-0.904	20.312	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.943	-0.981	22.611	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.073	-0.022	17.016	0.012	0.012	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.039	0.012	18.418	0.004	0.004	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.946	-0.972	19.380	-0.193	-0.193	0.000	0.000	0.000	0.000
71	A	82	ASN	0	-0.163	-0.099	21.424	0.041	0.041	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.011	0.017	14.686	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.005	-0.020	18.846	0.054	0.054	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.080	-0.032	16.517	0.027	0.027	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.069	0.016	11.621	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	87	GLN	0	-0.081	-0.039	10.546	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.845	-0.913	12.245	-0.354	-0.354	0.000	0.000	0.000	0.000
78	A	89	ILE	0	0.028	0.029	10.513	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.006	-0.017	7.735	-0.143	-0.143	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.874	-0.949	8.765	-0.767	-0.767	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.001	0.003	11.304	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.032	0.030	6.391	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.009	-0.006	6.319	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.102	-0.056	8.465	0.072	0.072	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.838	-0.923	11.385	-0.647	-0.647	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.862	0.946	6.822	2.090	2.090	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.050	-0.027	9.776	0.040	0.040	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.773	0.899	11.426	0.775	0.775	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.021	-0.006	14.855	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.020	-0.008	16.881	0.062	0.062	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)