FMO DATABASE

FMODB ID: 9GKV2

Calculation Name: 1ZV1-A-Xray372

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: 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:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-342451.660726
FMO2-HF: Nuclear repulsion	316903.734953
FMO2-HF: Total energy	-25547.925773
FMO2-MP2: Total energy	-25621.544349

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-5.695	-0.48	0.612	-1.773	-4.055	0.004

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.004

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	8	VAL	0	0.032	0.017	3.296	-2.346	-0.388	0.013	-0.735	-1.236	0.001
4	A	9	PHE	0	-0.011	0.000	2.682	-0.827	0.461	0.357	-0.411	-1.234	0.000
5	A	10	LEU	0	0.023	-0.008	3.145	-0.929	0.422	0.236	-0.404	-1.183	0.002
6	A	11	ASP	-1	-0.864	-0.921	6.111	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	12	TYR	0	-0.016	-0.015	7.708	0.080	0.080	0.000	0.000	0.000	0.000
8	A	13	CYS	0	-0.061	-0.017	7.311	0.001	0.001	0.000	0.000	0.000	0.000
9	A	14	GLN	0	0.023	0.013	9.969	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.956	0.978	12.042	0.024	0.024	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.016	-0.001	13.060	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.013	-0.020	13.560	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.908	-0.951	15.594	-0.213	-0.213	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.846	0.954	17.696	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.030	-0.021	18.331	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.833	0.910	20.525	0.021	0.021	0.000	0.000	0.000	0.000
17	A	22	TYR	0	0.032	0.019	17.264	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	23	PRO	0	0.038	0.019	17.980	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	24	TRP	0	0.092	0.014	9.765	0.091	0.091	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.948	-0.961	13.080	-0.473	-0.473	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.010	-0.011	14.170	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	27	MET	0	0.003	0.012	8.330	0.190	0.190	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.011	-0.001	8.955	0.183	0.183	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.025	0.000	10.021	0.220	0.220	0.000	0.000	0.000	0.000
25	A	30	MET	0	-0.022	0.005	10.985	0.152	0.152	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.003	-0.003	3.739	-1.375	-0.757	0.006	-0.223	-0.402	0.001
27	A	32	VAL	0	-0.029	-0.016	8.637	0.400	0.400	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.021	0.019	11.109	0.107	0.107	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.021	0.016	8.215	0.010	0.010	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.916	0.959	7.199	-1.830	-1.830	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.912	-0.954	9.557	0.672	0.672	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.101	-0.045	12.916	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.907	-0.955	10.839	0.992	0.992	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.081	-0.062	7.868	0.029	0.029	0.000	0.000	0.000	0.000
35	A	40	ASN	0	0.011	0.029	9.873	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.035	0.006	12.592	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.882	-0.953	14.129	0.362	0.362	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.803	-0.873	16.738	0.328	0.328	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.005	-0.009	14.254	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.030	-0.031	16.378	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.892	0.938	18.915	-0.336	-0.336	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.880	0.938	16.929	-0.529	-0.529	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.010	0.003	16.650	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.915	-0.965	20.888	0.146	0.146	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.967	-0.978	24.071	0.186	0.186	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.014	0.002	23.727	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	52	GLN	0	-0.031	-0.022	23.376	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.019	-0.007	26.395	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.018	0.002	27.984	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.009	0.009	26.226	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	56	ASN	0	0.009	-0.001	29.423	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.831	-0.907	31.818	0.044	0.044	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.028	0.004	32.251	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.018	-0.018	32.187	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.811	0.879	34.889	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.091	-0.043	37.478	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.001	0.008	37.394	0.003	0.003	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.090	-0.034	39.403	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.005	0.018	33.472	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)