FMO DATABASE

FMODB ID: ZV5VN

Calculation Name: 1ZVA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZVA

Chain ID: A

ChEMBL ID:

UniProt ID: Q3I5J5

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	-365449.127328
FMO2-HF: Nuclear repulsion	338266.193603
FMO2-HF: Total energy	-27182.933725
FMO2-MP2: Total energy	-27263.886359

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:1:ALA)

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

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.
-6.748	-4.197	0.004	-1.026	-1.529	0.004

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.006

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	3	GLY	0	-0.007	-0.014	3.637	-1.209	0.535	-0.004	-0.810	-0.930	0.003
4	A	4	LYS	1	0.979	0.977	3.590	-4.279	-3.696	0.009	-0.164	-0.428	0.001
5	A	5	LEU	0	0.081	0.056	4.294	-0.733	-0.509	-0.001	-0.052	-0.171	0.000
6	A	6	GLN	0	-0.014	-0.013	5.856	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.874	-0.916	8.645	0.438	0.438	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.048	0.030	8.786	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.027	0.012	9.839	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.005	0.007	12.090	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.035	-0.028	13.687	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.013	-0.011	13.541	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.022	0.025	15.954	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.043	-0.029	17.842	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.013	0.014	19.290	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.031	0.017	19.692	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.017	-0.010	21.679	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.033	-0.023	23.806	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.027	0.013	22.800	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.022	0.015	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.891	0.958	26.933	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.026	-0.014	28.560	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.077	0.041	28.381	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.070	-0.044	31.110	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.069	-0.028	33.485	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.002	-0.011	33.478	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.049	0.012	35.150	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.023	0.043	37.030	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.001	0.004	39.338	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.001	-0.015	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.046	-0.043	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.025	0.022	41.894	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.005	0.000	44.512	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.001	0.000	42.061	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.024	0.001	45.808	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.840	-0.899	47.355	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.024	-0.014	48.152	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.045	-0.035	47.989	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.027	0.002	50.649	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.046	-0.023	52.952	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.775	0.873	52.648	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.006	0.011	54.495	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.043	-0.004	50.765	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.858	-0.888	50.512	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.016	-0.010	47.753	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.034	47.267	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.029	-0.011	44.779	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.022	0.012	42.668	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.012	-0.003	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.008	-0.003	40.282	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.028	0.015	38.031	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.012	0.012	36.827	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.029	-0.017	36.119	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.091	-0.043	33.893	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.066	0.036	32.219	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.010	-0.005	31.450	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.944	0.980	30.147	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.838	-0.951	27.827	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.023	0.015	26.627	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.880	-0.930	26.050	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.876	0.927	23.846	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.007	-0.009	22.174	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.040	-0.003	21.317	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.831	-0.914	20.075	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.036	-0.007	17.348	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	-0.003	16.395	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.872	0.932	16.112	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.015	-0.009	13.784	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.039	-0.024	11.933	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.001	0.017	11.140	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.903	-0.965	11.351	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.113	-0.061	7.561	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.057	-0.034	6.264	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.073	-0.024	7.684	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.989	-0.982	8.191	0.036	0.036	0.000	0.000	0.000	0.000

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