FMO DATABASE

FMODB ID: VQ8Q1

Calculation Name: 1ZW0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZW0

Chain ID: B

ChEMBL ID:

UniProt ID: O68692

Base Structure: X-ray

Registration Date: 2023-09-20

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	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301272.835468
FMO2-HF: Nuclear repulsion	276221.149218
FMO2-HF: Total energy	-25051.68625
FMO2-MP2: Total energy	-25121.656755

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-17.705	-10.715	1.788	-3.784	-4.994	-0.023

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.013

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	B	3	GLN	0	-0.010	-0.007	3.853	-0.918	0.694	-0.003	-0.672	-0.937	0.003
4	B	4	LEU	0	0.025	0.017	2.403	-1.903	-0.851	0.913	-0.607	-1.357	0.000
5	B	5	GLU	-1	-0.906	-0.965	2.615	-16.408	-12.082	0.878	-2.505	-2.700	-0.026
6	B	6	GLU	-1	-0.881	-0.931	5.597	0.660	0.660	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.027	-0.031	7.680	-0.063	-0.063	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.027	-0.022	6.169	0.100	0.100	0.000	0.000	0.000	0.000
9	B	9	HIS	0	0.008	0.016	9.495	0.050	0.050	0.000	0.000	0.000	0.000
10	B	10	ASN	0	-0.037	-0.014	11.511	0.119	0.119	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.020	0.015	12.833	0.079	0.079	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.805	-0.869	13.532	-0.566	-0.566	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.018	-0.016	15.272	0.072	0.072	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.010	0.011	17.431	0.054	0.054	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.821	0.887	16.958	0.529	0.529	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.030	-0.017	19.216	0.057	0.057	0.000	0.000	0.000	0.000
17	B	17	ILE	0	0.010	-0.007	20.994	0.033	0.033	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.036	-0.022	22.751	0.039	0.039	0.000	0.000	0.000	0.000
19	B	19	MET	0	0.030	0.019	20.733	0.022	0.022	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.053	-0.024	23.008	0.039	0.039	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.011	0.012	27.195	0.021	0.021	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.812	-0.905	27.013	-0.196	-0.196	0.000	0.000	0.000	0.000
23	B	23	MET	0	-0.009	0.003	28.814	0.010	0.010	0.000	0.000	0.000	0.000
24	B	24	ALA	0	-0.031	-0.011	31.470	0.013	0.013	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.023	0.006	32.480	0.014	0.014	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.026	-0.029	33.828	0.014	0.014	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.866	0.923	35.751	0.146	0.146	0.000	0.000	0.000	0.000
28	B	28	LEU	0	0.009	0.012	37.495	0.008	0.008	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.910	0.928	38.502	0.118	0.118	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.833	0.907	39.964	0.120	0.120	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.847	-0.912	41.136	-0.118	-0.118	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.044	0.011	42.466	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	MET	0	-0.115	-0.010	45.015	0.009	0.009	0.000	0.000	0.000	0.000
34	B	41	TYR	0	0.043	-0.022	49.378	0.002	0.002	0.000	0.000	0.000	0.000
35	B	42	GLN	0	0.044	0.028	51.812	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	43	VAL	0	0.046	0.020	49.711	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	44	TRP	0	0.062	0.034	47.040	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	45	GLN	0	0.032	0.009	46.856	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	46	ARG	1	0.866	0.919	46.507	0.050	0.050	0.000	0.000	0.000	0.000
40	B	47	GLU	-1	-0.886	-0.942	42.994	-0.085	-0.085	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.069	0.025	42.487	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	49	LYS	1	0.810	0.904	41.601	0.077	0.077	0.000	0.000	0.000	0.000
43	B	50	ALA	0	0.031	0.028	41.081	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	51	LEU	0	0.039	0.011	37.825	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	52	GLU	-1	-0.812	-0.883	36.830	-0.101	-0.101	0.000	0.000	0.000	0.000
46	B	53	SER	0	-0.029	-0.027	36.436	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	54	ALA	0	-0.006	0.006	34.889	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	55	ILE	0	-0.017	-0.011	32.132	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	56	ALA	0	-0.004	-0.007	31.502	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	57	ILE	0	-0.018	-0.010	31.456	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	58	ILE	0	0.004	0.005	27.161	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	59	HIS	0	-0.058	-0.039	27.018	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.055	-0.025	26.678	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	61	VAL	0	0.011	0.006	25.464	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	62	ALA	0	-0.003	-0.002	23.020	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	63	GLY	0	0.015	0.014	21.917	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	64	ASP	-1	-0.914	-0.961	21.703	-0.135	-0.135	0.000	0.000	0.000	0.000
58	B	65	LEU	0	-0.086	-0.029	18.086	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	66	LYS	1	0.881	0.945	14.412	0.425	0.425	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)