FMO DATABASE

FMODB ID: GQM31

Calculation Name: 1ZV1-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZV1

Chain ID: A

ChEMBL ID:

UniProt ID: P23023

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-346263.643465
FMO2-HF: Nuclear repulsion	320544.774334
FMO2-HF: Total energy	-25718.869131
FMO2-MP2: Total energy	-25793.025634

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:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
0.966	2.34	-0.003	-0.516	-0.854	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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

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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	7	ASP	-1	-0.907	-0.955	3.839	0.119	1.263	-0.005	-0.470	-0.669	-0.001
4	A	8	VAL	0	0.029	0.017	3.851	-0.029	0.129	0.002	-0.030	-0.129	0.000
5	A	9	PHE	0	-0.001	0.007	4.508	-0.003	0.069	0.000	-0.016	-0.056	0.000
6	A	10	LEU	0	0.024	-0.007	6.150	0.275	0.275	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.864	-0.921	8.388	0.067	0.067	0.000	0.000	0.000	0.000
8	A	12	TYR	0	-0.014	-0.015	7.753	0.089	0.089	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.067	-0.018	10.128	0.038	0.038	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.027	0.014	12.476	0.036	0.036	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.957	0.978	13.716	0.080	0.080	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.016	-0.001	14.852	0.025	0.025	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.013	-0.020	16.516	0.016	0.016	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.907	-0.950	18.274	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.846	0.955	19.472	0.064	0.064	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.030	-0.021	20.191	0.010	0.010	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.831	0.909	22.936	0.056	0.056	0.000	0.000	0.000	0.000
18	A	22	TYR	0	0.031	0.018	20.931	0.005	0.005	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.041	0.019	22.311	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.091	0.014	14.962	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.948	-0.960	19.614	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.009	-0.011	20.731	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	27	MET	0	-0.003	0.009	13.132	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.007	0.001	15.671	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.025	0.001	16.568	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.023	0.005	15.171	0.010	0.010	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.005	-0.003	9.525	0.031	0.031	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.030	-0.016	12.967	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.019	0.019	15.282	0.010	0.010	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.016	0.014	10.072	0.025	0.025	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.925	0.962	10.776	0.551	0.551	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.913	-0.953	11.848	-0.206	-0.206	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.102	-0.045	14.362	0.040	0.040	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.905	-0.954	11.095	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.080	-0.063	8.107	0.039	0.039	0.000	0.000	0.000	0.000
36	A	40	ASN	0	0.006	0.027	10.114	0.076	0.076	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.034	0.005	13.122	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.880	-0.951	14.575	0.003	0.003	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.803	-0.873	16.983	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.009	-0.010	15.553	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.026	-0.030	17.593	0.000	0.000	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.894	0.939	20.095	0.049	0.049	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.879	0.937	18.096	0.109	0.109	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.011	0.003	19.222	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.916	-0.965	23.072	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.966	-0.978	25.587	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.014	0.002	25.967	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.032	-0.023	26.057	0.007	0.007	0.000	0.000	0.000	0.000
49	A	53	TYR	0	-0.017	-0.006	29.078	0.005	0.005	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.019	0.002	30.707	0.003	0.003	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.007	0.008	30.200	0.002	0.002	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.011	0.001	32.353	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.835	-0.912	34.967	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.025	0.005	35.932	0.002	0.002	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.017	-0.017	36.226	0.001	0.001	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.806	0.880	37.948	0.035	0.035	0.000	0.000	0.000	0.000
57	A	61	GLN	0	-0.087	-0.041	39.961	0.002	0.002	0.000	0.000	0.000	0.000
58	A	62	HIS	0	-0.007	0.004	41.660	0.002	0.002	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.093	-0.035	43.482	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.012	0.010	38.210	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	NME	0	-0.002	0.010	40.633	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:5:ACE )