FMO DATABASE

FMODB ID: VV2G1

Calculation Name: 2WZR-4-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2WZR

Chain ID: 4

ChEMBL ID:

UniProt ID: Q6PMU1

Base Structure: X-ray

Registration Date: 2025-07-11

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	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	87
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140046.648907
FMO2-HF: Nuclear repulsion	122111.696893
FMO2-HF: Total energy	-17934.952014
FMO2-MP2: Total energy	-17985.798891

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15:SER)

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.
-1.338	1.171	-0.026	-1.426	-1.057	0.007

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.106 / q_NPA : 0.040

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].
4	4	17	ASN	0	0.093	0.055	3.797	-1.275	1.181	-0.024	-1.397	-1.035	0.007
5	4	17	ASN	0	-0.117	0.053	8.019	0.187	0.187	0.000	0.000	0.000	0.000
6	4	18	THR	0	-0.006	-0.125	4.857	0.560	0.560	0.000	0.000	0.000	0.000
7	4	18	THR	0	-0.020	0.090	3.962	-0.106	-0.068	-0.001	-0.015	-0.022	0.000
8	4	19	GLY	0	0.048	-0.087	4.363	-0.410	-0.395	-0.001	-0.014	0.000	0.000
9	4	20	SER	0	-0.022	0.022	6.720	0.112	0.112	0.000	0.000	0.000	0.000
10	4	20	SER	0	-0.027	0.062	9.227	-0.052	-0.052	0.000	0.000	0.000	0.000
11	4	21	ILE	0	0.106	-0.075	9.110	0.113	0.113	0.000	0.000	0.000	0.000
12	4	21	ILE	0	-0.083	0.092	10.050	-0.009	-0.009	0.000	0.000	0.000	0.000
13	4	22	ILE	0	0.047	-0.068	10.662	0.114	0.114	0.000	0.000	0.000	0.000
14	4	22	ILE	0	-0.114	0.068	13.237	-0.011	-0.011	0.000	0.000	0.000	0.000
15	4	23	ASN	0	0.172	-0.050	10.056	0.117	0.117	0.000	0.000	0.000	0.000
16	4	23	ASN	0	-0.075	-0.022	12.040	-0.050	-0.050	0.000	0.000	0.000	0.000
17	4	24	ASN	0	0.078	-0.013	10.480	-0.103	-0.103	0.000	0.000	0.000	0.000
18	4	24	ASN	0	-0.112	0.052	9.120	0.041	0.041	0.000	0.000	0.000	0.000
19	4	25	TYR	0	0.094	-0.057	11.557	0.072	0.072	0.000	0.000	0.000	0.000
20	4	25	TYR	0	-0.095	0.078	15.846	0.001	0.001	0.000	0.000	0.000	0.000
21	4	26	TYR	0	0.065	-0.099	14.215	0.038	0.038	0.000	0.000	0.000	0.000
22	4	26	TYR	0	-0.075	0.095	14.773	0.003	0.003	0.000	0.000	0.000	0.000
23	4	27	MET	0	0.099	-0.088	13.683	0.009	0.009	0.000	0.000	0.000	0.000
24	4	27	MET	0	-0.098	0.093	16.258	-0.002	-0.002	0.000	0.000	0.000	0.000
25	4	28	GLN	0	0.178	-0.065	11.887	-0.081	-0.081	0.000	0.000	0.000	0.000
26	4	28	GLN	0	-0.066	0.098	10.296	-0.030	-0.030	0.000	0.000	0.000	0.000
27	4	29	GLN	0	0.042	-0.111	12.742	-0.081	-0.081	0.000	0.000	0.000	0.000
28	4	29	GLN	0	-0.038	0.095	16.120	0.019	0.019	0.000	0.000	0.000	0.000
29	4	30	TYR	0	0.051	-0.078	15.172	-0.011	-0.011	0.000	0.000	0.000	0.000
30	4	30	TYR	0	-0.123	0.062	16.397	0.007	0.007	0.000	0.000	0.000	0.000
31	4	31	GLN	0	0.123	-0.080	11.790	-0.026	-0.026	0.000	0.000	0.000	0.000
32	4	31	GLN	0	-0.134	0.099	10.006	0.044	0.044	0.000	0.000	0.000	0.000
33	4	32	ASN	0	0.003	-0.083	10.566	-0.093	-0.093	0.000	0.000	0.000	0.000
34	4	32	ASN	0	-0.087	0.045	8.635	0.061	0.061	0.000	0.000	0.000	0.000
35	4	33	SER	0	0.130	-0.048	11.971	0.107	0.107	0.000	0.000	0.000	0.000
36	4	33	SER	0	0.002	0.084	13.270	-0.030	-0.030	0.000	0.000	0.000	0.000
37	4	34	MET	0	0.020	-0.112	12.575	-0.069	-0.069	0.000	0.000	0.000	0.000
38	4	34	MET	0	-0.097	0.095	14.068	0.002	0.002	0.000	0.000	0.000	0.000
39	4	35	ASP	0	0.118	-0.103	13.411	0.002	0.002	0.000	0.000	0.000	0.000
40	4	35	ASP	-1	-1.003	-0.837	11.241	-0.590	-0.590	0.000	0.000	0.000	0.000
41	4	36	THR	0	-0.054	-0.097	14.654	0.069	0.069	0.000	0.000	0.000	0.000
42	4	36	THR	0	-0.024	0.067	18.562	0.008	0.008	0.000	0.000	0.000	0.000
43	4	37	GLN	0	0.034	-0.112	17.129	-0.041	-0.041	0.000	0.000	0.000	0.000
44	4	37	GLN	0	-0.049	0.105	14.586	0.019	0.019	0.000	0.000	0.000	0.000
45	4	38	LEU	0	0.074	-0.121	18.907	0.014	0.014	0.000	0.000	0.000	0.000
46	4	38	LEU	0	-0.072	0.129	21.499	0.000	0.000	0.000	0.000	0.000	0.000
47	4	39	GLY	0	0.001	-0.097	22.110	0.012	0.012	0.000	0.000	0.000	0.000
48	4	65	ASN	0	0.090	0.043	13.433	0.032	0.032	0.000	0.000	0.000	0.000
49	4	65	ASN	0	-0.092	0.057	14.506	0.031	0.031	0.000	0.000	0.000	0.000
50	4	66	ASP	0	0.140	-0.119	13.350	-0.063	-0.063	0.000	0.000	0.000	0.000
51	4	66	ASP	-1	-0.924	-0.796	12.371	-0.276	-0.276	0.000	0.000	0.000	0.000
52	4	67	TRP	0	0.073	-0.114	14.374	0.053	0.053	0.000	0.000	0.000	0.000
53	4	67	TRP	0	-0.058	0.105	17.986	0.003	0.003	0.000	0.000	0.000	0.000
54	4	68	PHE	0	0.081	-0.099	16.618	0.043	0.043	0.000	0.000	0.000	0.000
55	4	68	PHE	0	-0.055	0.104	16.239	-0.006	-0.006	0.000	0.000	0.000	0.000
56	4	69	SER	0	0.198	-0.015	15.217	0.014	0.014	0.000	0.000	0.000	0.000
57	4	69	SER	0	-0.079	0.064	14.344	0.016	0.016	0.000	0.000	0.000	0.000
58	4	70	LYS	0	0.020	-0.108	16.464	0.032	0.032	0.000	0.000	0.000	0.000
59	4	70	LYS	1	0.814	1.030	17.098	0.079	0.079	0.000	0.000	0.000	0.000
60	4	71	LEU	0	0.147	-0.071	19.364	0.025	0.025	0.000	0.000	0.000	0.000
61	4	71	LEU	0	-0.147	0.092	20.775	-0.006	-0.006	0.000	0.000	0.000	0.000
62	4	72	ALA	0	0.093	-0.088	19.872	0.012	0.012	0.000	0.000	0.000	0.000
63	4	72	ALA	0	-0.080	0.104	19.035	-0.002	-0.002	0.000	0.000	0.000	0.000
64	4	73	GLN	0	0.069	-0.102	20.177	0.006	0.006	0.000	0.000	0.000	0.000
65	4	73	GLN	0	-0.123	0.071	17.925	-0.012	-0.012	0.000	0.000	0.000	0.000
66	4	74	SER	0	-0.007	-0.089	21.546	0.017	0.017	0.000	0.000	0.000	0.000
67	4	74	SER	0	-0.095	0.032	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
68	4	75	ALA	0	0.074	-0.092	24.483	0.001	0.001	0.000	0.000	0.000	0.000
69	4	75	ALA	0	-0.076	0.106	25.219	-0.002	-0.002	0.000	0.000	0.000	0.000
70	4	76	PHE	0	0.101	-0.084	26.496	0.011	0.011	0.000	0.000	0.000	0.000
71	4	76	PHE	0	-0.104	0.080	31.202	0.000	0.000	0.000	0.000	0.000	0.000
72	4	77	SER	0	-0.022	-0.100	28.748	-0.009	-0.009	0.000	0.000	0.000	0.000
73	4	77	SER	0	-0.014	0.082	27.723	0.002	0.002	0.000	0.000	0.000	0.000
74	4	78	GLY	0	-0.028	-0.102	30.041	0.005	0.005	0.000	0.000	0.000	0.000
75	4	79	LEU	0	0.117	-0.019	33.483	-0.005	-0.005	0.000	0.000	0.000	0.000
76	4	79	LEU	0	-0.059	0.129	37.122	0.001	0.001	0.000	0.000	0.000	0.000
77	4	80	VAL	0	0.033	-0.120	37.034	0.003	0.003	0.000	0.000	0.000	0.000
78	4	80	VAL	0	-0.065	0.115	37.007	0.000	0.000	0.000	0.000	0.000	0.000
79	4	81	GLY	0	-0.019	-0.102	39.320	-0.002	-0.002	0.000	0.000	0.000	0.000
80	4	82	ALA	0	0.126	0.000	41.993	0.002	0.002	0.000	0.000	0.000	0.000
81	4	82	ALA	0	-0.085	0.106	45.719	0.000	0.000	0.000	0.000	0.000	0.000
82	4	83	LEU	0	0.078	-0.116	42.194	-0.003	-0.003	0.000	0.000	0.000	0.000
83	4	83	LEU	0	-0.054	0.115	39.726	0.000	0.000	0.000	0.000	0.000	0.000
84	4	84	LEU	0	0.023	-0.120	43.445	0.002	0.002	0.000	0.000	0.000	0.000
85	4	84	LEU	0	-0.074	0.105	47.153	0.000	0.000	0.000	0.000	0.000	0.000
86	4	85	ALA	0	-0.081	-0.120	43.737	0.001	0.001	0.000	0.000	0.000	0.000
87	4	85	ALA	0	0.067	0.035	46.964	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)