FMO DATABASE

FMODB ID: QVGLY

Calculation Name: 2GOM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GOM

Chain ID: A

ChEMBL ID:

UniProt ID: P68799

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-365999.172541
FMO2-HF: Nuclear repulsion	341310.238094
FMO2-HF: Total energy	-24688.934447
FMO2-MP2: Total energy	-24762.502437

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:105:ILE)

Summations of interaction energy for fragment #1(A:105:ILE)

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.
-17.602	-10.084	4.482	-4.124	-7.878	0

Interaction energy analysis for fragmet #1(A:105:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.087 / q_NPA : 0.038

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	107	LYS	1	0.826	0.908	2.278	-6.912	-4.026	1.358	-0.980	-3.265	0.008
4	A	108	GLU	-1	-0.847	-0.937	2.389	-6.499	-2.454	3.123	-2.959	-4.209	-0.008
5	A	109	GLN	0	0.030	0.004	3.680	-1.790	-1.203	0.001	-0.185	-0.404	0.000
6	A	110	LYS	1	0.939	0.968	5.648	-1.430	-1.430	0.000	0.000	0.000	0.000
7	A	111	LEU	0	-0.014	0.007	7.739	-0.307	-0.307	0.000	0.000	0.000	0.000
8	A	112	ILE	0	0.048	0.029	7.119	-0.212	-0.212	0.000	0.000	0.000	0.000
9	A	113	GLN	0	-0.030	-0.003	9.571	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	114	ALA	0	0.020	0.009	11.644	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	115	GLN	0	0.006	-0.005	11.905	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	116	ASN	0	-0.017	-0.011	12.262	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	117	LEU	0	0.001	-0.004	15.316	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	118	VAL	0	0.021	0.011	17.352	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	119	ARG	1	0.926	0.964	16.124	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	120	GLU	-1	-0.920	-0.963	18.922	0.118	0.118	0.000	0.000	0.000	0.000
17	A	121	PHE	0	-0.024	-0.014	21.590	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	122	GLU	-1	-0.712	-0.830	22.434	0.127	0.127	0.000	0.000	0.000	0.000
19	A	123	LYS	1	0.928	0.976	24.525	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	124	THR	0	-0.038	-0.028	25.366	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	125	HIS	1	0.877	0.945	27.159	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	126	THR	0	0.059	0.037	26.991	0.003	0.003	0.000	0.000	0.000	0.000
23	A	127	VAL	0	0.042	0.013	27.399	0.012	0.012	0.000	0.000	0.000	0.000
24	A	128	SER	0	-0.031	-0.013	25.536	0.019	0.019	0.000	0.000	0.000	0.000
25	A	129	ALA	0	0.023	0.005	23.083	0.017	0.017	0.000	0.000	0.000	0.000
26	A	130	HIS	0	0.051	0.039	22.501	0.013	0.013	0.000	0.000	0.000	0.000
27	A	131	ARG	1	0.966	0.975	22.968	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	132	LYS	1	0.856	0.937	19.254	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	133	ALA	0	0.029	0.017	18.405	0.042	0.042	0.000	0.000	0.000	0.000
30	A	134	GLN	0	0.021	-0.005	18.408	0.019	0.019	0.000	0.000	0.000	0.000
31	A	135	LYS	1	0.955	0.975	16.568	-0.316	-0.316	0.000	0.000	0.000	0.000
32	A	136	ALA	0	-0.012	-0.006	14.307	0.064	0.064	0.000	0.000	0.000	0.000
33	A	137	VAL	0	0.069	0.023	13.815	0.111	0.111	0.000	0.000	0.000	0.000
34	A	138	ASN	0	-0.005	-0.006	14.780	0.060	0.060	0.000	0.000	0.000	0.000
35	A	139	LEU	0	-0.068	-0.024	11.375	0.061	0.061	0.000	0.000	0.000	0.000
36	A	140	VAL	0	-0.044	-0.008	10.124	0.222	0.222	0.000	0.000	0.000	0.000
37	A	141	SER	0	0.014	-0.015	7.970	-0.230	-0.230	0.000	0.000	0.000	0.000
38	A	142	PHE	0	0.079	0.021	9.994	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	143	GLU	-1	-0.780	-0.849	6.646	1.548	1.548	0.000	0.000	0.000	0.000
40	A	144	TYR	0	-0.008	-0.010	6.046	0.203	0.203	0.000	0.000	0.000	0.000
41	A	145	LYS	1	0.971	0.995	11.909	-0.356	-0.356	0.000	0.000	0.000	0.000
42	A	146	VAL	0	0.095	0.035	15.388	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	147	LYS	1	0.973	0.984	12.266	-0.340	-0.340	0.000	0.000	0.000	0.000
44	A	148	LYS	1	0.831	0.917	13.217	-0.635	-0.635	0.000	0.000	0.000	0.000
45	A	149	MET	0	0.000	0.005	16.220	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	150	VAL	0	0.054	0.034	18.933	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	151	LEU	0	-0.066	-0.041	14.663	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	152	GLN	0	-0.030	-0.016	19.272	0.017	0.017	0.000	0.000	0.000	0.000
49	A	153	GLU	-1	-0.825	-0.900	21.268	0.120	0.120	0.000	0.000	0.000	0.000
50	A	154	ARG	1	0.775	0.847	18.345	-0.184	-0.184	0.000	0.000	0.000	0.000
51	A	155	ILE	0	-0.055	-0.027	20.065	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	156	ASP	-1	-0.809	-0.904	24.127	0.176	0.176	0.000	0.000	0.000	0.000
53	A	157	ASN	0	-0.041	-0.035	26.898	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	158	VAL	0	-0.032	-0.004	25.701	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	159	LEU	0	-0.014	-0.019	26.823	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	160	LYS	1	0.894	0.954	29.874	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	161	GLN	0	-0.026	0.007	29.844	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	162	GLY	0	0.025	0.039	32.992	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	163	LEU	0	-0.039	-0.026	29.199	0.003	0.003	0.000	0.000	0.000	0.000
60	A	164	VAL	0	0.037	0.026	31.827	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	165	ARG	1	0.941	0.953	31.883	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:105:ILE)