FMO DATABASE

FMODB ID: GQK81

Calculation Name: 1GMJ-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GMJ

Chain ID: A

ChEMBL ID:

UniProt ID: P01096

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	67
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-297094.507214
FMO2-HF: Nuclear repulsion	270289.081192
FMO2-HF: Total energy	-26805.426022
FMO2-MP2: Total energy	-26885.651224

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:18:ACE )

Summations of interaction energy for fragment #1(A:18:ACE )

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.
0.39	1.754	0.035	-0.593	-0.806	-0.001

Interaction energy analysis for fragmet #1(A:18:ACE )

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 : -0.002

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	20	GLY	0	0.056	0.030	3.836	0.889	1.825	-0.005	-0.470	-0.461	-0.001
4	A	21	ALA	0	-0.009	-0.013	4.192	0.215	0.312	0.000	-0.012	-0.085	0.000
5	A	22	PHE	0	-0.015	-0.001	3.191	0.241	0.533	0.040	-0.108	-0.224	0.000
6	A	23	GLY	0	0.093	0.045	5.099	-0.003	0.036	0.000	-0.003	-0.036	0.000
7	A	24	LYS	1	0.977	0.990	8.423	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	25	ARG	1	0.925	0.955	6.766	-0.781	-0.781	0.000	0.000	0.000	0.000
9	A	26	GLU	-1	-0.892	-0.941	8.866	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	27	GLN	0	0.072	0.024	10.352	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	28	ALA	0	-0.047	-0.015	12.637	0.000	0.000	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-1.009	-1.019	11.492	0.397	0.397	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.866	-0.913	14.441	0.025	0.025	0.000	0.000	0.000	0.000
14	A	31	GLU	-1	-0.944	-0.971	16.385	0.066	0.066	0.000	0.000	0.000	0.000
15	A	32	ARG	1	0.870	0.927	13.937	-0.251	-0.251	0.000	0.000	0.000	0.000
16	A	33	TYR	0	0.048	0.043	18.363	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	34	PHE	0	0.076	0.016	19.434	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	35	ARG	1	0.899	0.970	21.228	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	36	ALA	0	-0.041	-0.029	23.117	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	37	ARG	1	0.920	0.962	23.980	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	38	ALA	0	0.014	0.010	26.267	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.931	0.944	26.179	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.891	-0.929	28.631	0.050	0.050	0.000	0.000	0.000	0.000
24	A	41	GLN	0	0.014	0.000	30.509	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	42	LEU	0	-0.013	-0.001	32.364	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	43	ALA	0	0.006	-0.001	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	44	ALA	0	-0.011	0.000	34.829	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	45	LEU	0	0.019	0.002	36.184	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	46	LYS	1	0.858	0.935	38.229	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	47	LYS	1	0.972	0.986	38.032	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	48	HIS	0	-0.002	-0.009	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	49	LYS	1	0.937	0.991	42.811	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	50	GLU	-1	-0.824	-0.933	43.244	0.026	0.026	0.000	0.000	0.000	0.000
34	A	51	ASN	0	-0.025	-0.003	43.836	0.000	0.000	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.912	-0.958	46.832	0.017	0.017	0.000	0.000	0.000	0.000
36	A	53	ILE	0	-0.041	-0.019	47.594	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	54	SER	0	-0.006	-0.003	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	55	HIS	0	-0.030	-0.015	49.185	0.000	0.000	0.000	0.000	0.000	0.000
39	A	56	HIS	0	0.047	0.012	52.881	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	57	ALA	0	0.002	0.010	54.192	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.972	0.987	55.059	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	59	GLU	-1	-0.865	-0.930	56.884	0.014	0.014	0.000	0.000	0.000	0.000
43	A	60	ILE	0	0.015	0.002	58.023	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	61	GLU	-1	-0.944	-0.966	59.758	0.018	0.018	0.000	0.000	0.000	0.000
45	A	62	ARG	1	0.855	0.925	61.220	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	63	LEU	0	0.009	-0.004	62.941	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	64	GLN	0	-0.023	-0.021	63.196	0.000	0.000	0.000	0.000	0.000	0.000
48	A	65	LYS	1	0.969	0.989	63.135	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	66	GLU	-1	-0.956	-0.970	67.560	0.011	0.011	0.000	0.000	0.000	0.000
50	A	67	ILE	0	-0.017	-0.008	68.391	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.907	-0.947	69.942	0.012	0.012	0.000	0.000	0.000	0.000
52	A	69	ARG	1	0.956	0.966	71.791	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	70	HIS	0	0.007	0.004	72.738	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	71	LYS	1	0.956	0.971	72.461	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	72	GLN	0	-0.023	-0.003	75.317	0.000	0.000	0.000	0.000	0.000	0.000
56	A	73	SER	0	-0.021	-0.013	77.908	0.000	0.000	0.000	0.000	0.000	0.000
57	A	74	ILE	0	-0.010	-0.001	78.749	0.000	0.000	0.000	0.000	0.000	0.000
58	A	75	LYS	1	0.944	0.977	80.337	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	76	LYS	1	0.991	0.995	82.139	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.029	-0.020	83.158	0.000	0.000	0.000	0.000	0.000	0.000
61	A	78	LYS	1	0.988	0.977	82.790	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	79	GLN	0	-0.022	0.014	86.640	0.000	0.000	0.000	0.000	0.000	0.000
63	A	80	SER	0	-0.029	-0.028	88.320	0.000	0.000	0.000	0.000	0.000	0.000
64	A	81	GLU	-1	-1.015	-1.002	89.845	0.007	0.007	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.931	-0.970	90.813	0.007	0.007	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.992	-0.984	92.098	0.008	0.008	0.000	0.000	0.000	0.000
67	A	84	NME	0	-0.105	-0.035	94.426	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ACE )