FMO DATABASE

FMODB ID: 66K4Z

Calculation Name: 3G1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G1J

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX16

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	-694098.563953
FMO2-HF: Nuclear repulsion	655931.612557
FMO2-HF: Total energy	-38166.951396
FMO2-MP2: Total energy	-38275.389413

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-5.923	-3.041	1.186	-2.21	-1.856	-0.011

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.002

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	2	ASP	-1	-0.848	-0.932	3.788	-4.297	-2.891	-0.006	-0.794	-0.605	0.004
4	A	3	ARG	1	0.861	0.895	4.526	2.561	2.678	-0.001	-0.009	-0.106	0.000
5	A	4	ASP	-1	-0.872	-0.916	7.922	-0.861	-0.861	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.086	-0.032	10.054	0.344	0.344	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.121	-0.042	7.593	0.215	0.215	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.039	-0.020	11.859	0.093	0.093	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.066	0.015	14.245	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.849	-0.912	15.628	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.019	0.012	17.197	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.024	0.016	19.028	0.029	0.029	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.009	0.001	21.465	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.052	0.010	16.168	0.018	0.018	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.885	0.912	17.959	0.185	0.185	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.023	0.003	13.309	0.042	0.042	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.016	-0.012	13.811	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.017	0.007	15.126	0.083	0.083	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.001	-0.006	16.168	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.007	-0.025	16.904	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	20	LYS	1	1.000	1.014	18.728	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.015	0.006	18.946	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.042	-0.042	21.522	0.015	0.015	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.897	0.959	24.165	0.006	0.006	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.022	0.012	23.206	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.008	0.008	17.367	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.926	0.964	20.652	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.772	-0.886	15.339	0.050	0.050	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.019	-0.011	17.900	0.011	0.011	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.865	0.944	11.427	0.103	0.103	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.015	-0.017	17.972	0.044	0.044	0.000	0.000	0.000	0.000
32	A	31	ILE	0	0.025	0.023	15.102	0.028	0.028	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.023	-0.018	18.313	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.051	-0.045	13.690	0.064	0.064	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.917	-0.963	19.159	0.142	0.142	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.951	0.959	21.637	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	36	GLY	0	-0.043	-0.027	23.546	0.008	0.008	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.827	-0.897	16.943	0.296	0.296	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.006	-0.004	17.987	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.038	-0.007	13.287	0.072	0.072	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.850	0.918	10.015	-0.245	-0.245	0.000	0.000	0.000	0.000
42	A	41	PHE	0	0.003	0.004	11.732	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.051	-0.028	6.351	0.030	0.030	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.075	0.041	10.293	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.062	-0.029	11.186	0.038	0.038	0.000	0.000	0.000	0.000
46	A	45	ASN	0	0.067	0.028	12.112	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.002	-0.002	13.827	0.081	0.081	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.065	0.045	15.726	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	48	PRO	0	0.007	-0.018	18.464	0.047	0.047	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.023	0.001	21.938	0.029	0.029	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.890	-0.949	17.762	-0.303	-0.303	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.072	-0.037	21.833	0.031	0.031	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.026	0.016	17.906	0.031	0.031	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.046	-0.007	16.211	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.002	-0.005	10.974	0.037	0.037	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.026	-0.020	12.644	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.062	0.022	6.329	0.054	0.054	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.019	-0.002	8.953	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.817	-0.885	8.369	0.772	0.772	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.875	0.916	9.563	-0.512	-0.512	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.030	-0.027	11.616	0.099	0.099	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.055	0.036	10.261	0.041	0.041	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.042	-0.004	7.646	0.397	0.397	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.774	-0.886	2.626	-4.720	-3.361	1.193	-1.407	-1.145	-0.015
65	A	64	ARG	1	0.920	0.966	5.955	-0.425	-0.425	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.040	0.018	7.737	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.030	-0.008	9.261	0.068	0.068	0.000	0.000	0.000	0.000
68	A	67	MET	0	-0.017	0.017	13.006	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.007	-0.017	14.759	0.061	0.061	0.000	0.000	0.000	0.000
70	A	69	CYS	0	0.030	0.031	18.306	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.003	-0.010	20.529	0.027	0.027	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.952	0.955	23.100	0.112	0.112	0.000	0.000	0.000	0.000
73	A	72	PRO	0	0.002	-0.014	26.486	0.007	0.007	0.000	0.000	0.000	0.000
74	A	73	GLH	0	0.032	0.025	28.208	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.015	-0.008	23.857	0.007	0.007	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.104	0.047	21.127	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	MET	0	-0.023	0.003	23.149	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.784	-0.857	25.279	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.010	0.004	20.527	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.018	0.004	20.986	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	80	HIS	1	0.878	0.924	22.040	0.121	0.121	0.000	0.000	0.000	0.000
82	A	81	HIS	1	0.873	0.941	24.884	0.068	0.068	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.078	0.043	19.534	0.013	0.013	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.870	-0.928	23.103	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.042	-0.019	25.460	0.014	0.014	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.129	-0.094	21.809	0.017	0.017	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.006	0.005	16.836	0.018	0.018	0.000	0.000	0.000	0.000
88	A	87	CYS	0	0.021	0.009	21.823	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.897	0.957	21.246	0.077	0.077	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.027	-0.013	21.639	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)