FMO DATABASE

FMODB ID: 98KQ2

Calculation Name: 3GGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q6HGT3

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	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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-400702.210696
FMO2-HF: Nuclear repulsion	372340.557228
FMO2-HF: Total energy	-28361.653468
FMO2-MP2: Total energy	-28444.464943

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:MET)

Summations of interaction energy for fragment #1(A:0: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.
-2.245	1.447	0.666	-1.596	-2.76	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.009

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	2	VAL	0	0.007	0.003	2.367	-1.616	1.789	0.666	-1.555	-2.516	0.001
4	A	3	PRO	0	0.020	0.030	4.534	0.024	0.111	-0.001	-0.017	-0.068	0.000
5	A	4	ASP	-1	-0.772	-0.893	8.284	-0.519	-0.519	0.000	0.000	0.000	0.000
6	A	5	MET	0	-0.072	-0.039	11.085	0.196	0.196	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.018	0.016	9.710	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.021	0.008	14.000	0.062	0.062	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.069	0.023	16.782	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.001	-0.011	18.780	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.013	-0.008	22.080	0.011	0.011	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.818	0.917	23.937	0.084	0.084	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.020	0.004	19.940	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.019	0.001	24.057	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.072	-0.029	21.430	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.000	-0.018	24.390	0.016	0.016	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.800	-0.861	21.846	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.018	-0.031	24.769	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.092	-0.058	23.602	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.017	-0.017	18.807	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.038	0.032	23.693	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.776	-0.855	25.247	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.000	0.029	19.688	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.038	-0.032	20.882	0.005	0.005	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.009	-0.014	16.462	0.018	0.018	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.004	0.006	16.015	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.018	0.010	10.772	0.032	0.032	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.016	-0.021	12.725	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.047	-0.021	8.551	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.835	-0.910	11.317	-1.014	-1.014	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.045	-0.031	13.916	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.081	-0.008	14.688	0.088	0.088	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.035	-0.027	14.065	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.043	0.002	8.681	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.045	0.021	11.258	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.035	-0.020	13.143	0.034	0.034	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.072	0.042	15.915	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.018	-0.003	16.956	0.016	0.016	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.943	-0.990	16.144	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.776	-0.878	13.288	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.015	0.010	11.528	0.014	0.014	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.050	-0.023	10.418	0.005	0.005	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.069	-0.034	8.911	0.148	0.148	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.066	-0.031	6.166	0.154	0.154	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.025	-0.013	5.686	0.176	0.176	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.000	-0.007	4.733	0.090	0.290	0.001	-0.024	-0.176	0.000
47	A	46	GLU	-1	-0.910	-0.953	7.928	0.153	0.153	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.940	0.968	9.222	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.089	-0.023	7.753	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.837	0.905	10.835	0.458	0.458	0.000	0.000	0.000	0.000
51	A	50	LYS	1	1.002	0.999	11.836	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.014	-0.021	15.748	0.020	0.020	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.783	-0.879	19.201	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.003	-0.013	21.186	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.875	0.961	23.610	0.032	0.032	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.943	0.971	25.517	0.079	0.079	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.920	0.960	26.543	0.079	0.079	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.791	0.867	26.267	0.115	0.115	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.014	-0.005	23.018	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	ILE	0	0.002	-0.014	25.018	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.006	0.012	23.470	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.013	0.015	25.059	0.016	0.016	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.009	-0.019	27.185	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.010	-0.010	24.633	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.743	-0.875	28.190	-0.155	-0.155	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.042	-0.002	30.925	0.008	0.008	0.000	0.000	0.000	0.000
67	A	66	HIS	1	0.836	0.896	32.574	0.141	0.141	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.029	-0.003	33.402	0.009	0.009	0.000	0.000	0.000	0.000
69	A	68	HIS	0	0.044	0.031	33.530	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.026	-0.014	30.821	0.006	0.006	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.021	0.001	33.731	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.905	0.945	27.611	0.133	0.133	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.020	-0.001	33.808	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.012	0.021	35.433	0.004	0.004	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.957	-0.972	37.312	-0.055	-0.055	0.000	0.000	0.000	0.000

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