FMO DATABASE

FMODB ID: G8Q21

Calculation Name: 2WZR-4-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-140122.522202
FMO2-HF: Nuclear repulsion	122188.792232
FMO2-HF: Total energy	-17933.729969
FMO2-MP2: Total energy	-17984.630739

3D Structure Molmil

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.
-1.214	1.294	-0.026	-1.423	-1.058	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 : 0.076 / q_NPA : 0.030

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	0.085	0.056	3.797	-1.256	1.204	-0.024	-1.399	-1.036	0.007
5	4	17	ASN	0	-0.116	0.039	8.072	0.193	0.193	0.000	0.000	0.000	0.000
6	4	18	THR	0	0.000	-0.096	4.945	0.503	0.503	0.000	0.000	0.000	0.000
7	4	18	THR	0	-0.018	0.078	4.093	-0.055	-0.018	-0.001	-0.013	-0.023	0.000
8	4	19	GLY	0	0.048	-0.090	4.428	-0.367	-0.356	-0.001	-0.011	0.001	0.000
9	4	20	SER	0	-0.019	0.019	6.761	0.109	0.109	0.000	0.000	0.000	0.000
10	4	20	SER	0	-0.033	0.064	9.346	-0.056	-0.056	0.000	0.000	0.000	0.000
11	4	21	ILE	0	0.066	-0.070	9.130	0.112	0.112	0.000	0.000	0.000	0.000
12	4	21	ILE	0	-0.055	0.072	10.141	-0.009	-0.009	0.000	0.000	0.000	0.000
13	4	22	ILE	0	0.096	-0.071	10.657	0.114	0.114	0.000	0.000	0.000	0.000
14	4	22	ILE	0	-0.124	0.090	13.215	-0.010	-0.010	0.000	0.000	0.000	0.000
15	4	23	ASN	0	0.166	-0.053	10.073	0.117	0.117	0.000	0.000	0.000	0.000
16	4	23	ASN	0	-0.108	0.007	12.097	-0.060	-0.060	0.000	0.000	0.000	0.000
17	4	24	ASN	0	0.108	-0.060	10.499	-0.107	-0.107	0.000	0.000	0.000	0.000
18	4	24	ASN	0	-0.101	0.087	8.922	0.031	0.031	0.000	0.000	0.000	0.000
19	4	25	TYR	0	0.083	-0.051	11.517	0.071	0.071	0.000	0.000	0.000	0.000
20	4	25	TYR	0	-0.094	0.072	15.856	0.001	0.001	0.000	0.000	0.000	0.000
21	4	26	TYR	0	0.068	-0.086	14.168	0.036	0.036	0.000	0.000	0.000	0.000
22	4	26	TYR	0	-0.073	0.093	14.881	0.003	0.003	0.000	0.000	0.000	0.000
23	4	27	MET	0	0.105	-0.128	13.677	0.013	0.013	0.000	0.000	0.000	0.000
24	4	27	MET	0	-0.103	0.120	16.250	-0.002	-0.002	0.000	0.000	0.000	0.000
25	4	28	GLN	0	0.189	-0.100	11.897	-0.077	-0.077	0.000	0.000	0.000	0.000
26	4	28	GLN	0	-0.097	0.117	10.390	-0.060	-0.060	0.000	0.000	0.000	0.000
27	4	29	GLN	0	0.069	-0.142	12.774	-0.073	-0.073	0.000	0.000	0.000	0.000
28	4	29	GLN	0	-0.023	0.121	16.332	0.021	0.021	0.000	0.000	0.000	0.000
29	4	30	TYR	0	0.032	-0.072	15.181	-0.012	-0.012	0.000	0.000	0.000	0.000
30	4	30	TYR	0	-0.123	0.073	16.342	0.005	0.005	0.000	0.000	0.000	0.000
31	4	31	GLN	0	0.110	-0.096	11.786	-0.026	-0.026	0.000	0.000	0.000	0.000
32	4	31	GLN	0	-0.116	0.112	10.131	0.095	0.095	0.000	0.000	0.000	0.000
33	4	32	ASN	0	0.026	-0.136	10.699	-0.101	-0.101	0.000	0.000	0.000	0.000
34	4	32	ASN	0	-0.086	0.068	8.432	0.089	0.089	0.000	0.000	0.000	0.000
35	4	33	SER	0	0.077	-0.016	11.998	0.099	0.099	0.000	0.000	0.000	0.000
36	4	33	SER	0	-0.010	0.082	13.577	-0.028	-0.028	0.000	0.000	0.000	0.000
37	4	34	MET	0	0.034	-0.138	12.637	-0.056	-0.056	0.000	0.000	0.000	0.000
38	4	34	MET	0	-0.095	0.098	14.336	0.004	0.004	0.000	0.000	0.000	0.000
39	4	35	ASP	0	0.167	-0.116	13.432	-0.008	-0.008	0.000	0.000	0.000	0.000
40	4	35	ASP	-1	-1.034	-0.816	11.316	-0.511	-0.511	0.000	0.000	0.000	0.000
41	4	36	THR	0	-0.049	-0.070	14.650	0.070	0.070	0.000	0.000	0.000	0.000
42	4	36	THR	0	-0.051	0.042	18.422	-0.002	-0.002	0.000	0.000	0.000	0.000
43	4	37	GLN	0	0.029	-0.133	17.127	-0.039	-0.039	0.000	0.000	0.000	0.000
44	4	37	GLN	0	-0.039	0.118	14.358	0.009	0.009	0.000	0.000	0.000	0.000
45	4	38	LEU	0	0.082	-0.143	18.910	0.012	0.012	0.000	0.000	0.000	0.000
46	4	38	LEU	0	-0.082	0.151	21.498	0.001	0.001	0.000	0.000	0.000	0.000
47	4	39	GLY	0	-0.003	-0.090	22.116	0.013	0.013	0.000	0.000	0.000	0.000
48	4	65	ASN	0	0.085	0.027	13.430	0.035	0.035	0.000	0.000	0.000	0.000
49	4	65	ASN	0	-0.100	0.043	14.145	0.045	0.045	0.000	0.000	0.000	0.000
50	4	66	ASP	0	0.131	-0.116	13.440	-0.067	-0.067	0.000	0.000	0.000	0.000
51	4	66	ASP	-1	-0.955	-0.794	12.226	-0.274	-0.274	0.000	0.000	0.000	0.000
52	4	67	TRP	0	0.095	-0.147	14.372	0.051	0.051	0.000	0.000	0.000	0.000
53	4	67	TRP	0	-0.051	0.117	17.921	0.002	0.002	0.000	0.000	0.000	0.000
54	4	68	PHE	0	0.055	-0.083	16.632	0.042	0.042	0.000	0.000	0.000	0.000
55	4	68	PHE	0	-0.058	0.111	16.354	-0.008	-0.008	0.000	0.000	0.000	0.000
56	4	69	SER	0	0.205	-0.027	15.301	0.011	0.011	0.000	0.000	0.000	0.000
57	4	69	SER	0	-0.076	0.074	14.380	0.017	0.017	0.000	0.000	0.000	0.000
58	4	70	LYS	0	0.053	-0.096	16.463	0.030	0.030	0.000	0.000	0.000	0.000
59	4	70	LYS	1	0.837	1.052	17.233	0.058	0.058	0.000	0.000	0.000	0.000
60	4	71	LEU	0	0.161	-0.112	19.366	0.024	0.024	0.000	0.000	0.000	0.000
61	4	71	LEU	0	-0.155	0.119	20.805	-0.005	-0.005	0.000	0.000	0.000	0.000
62	4	72	ALA	0	0.120	-0.108	19.898	0.012	0.012	0.000	0.000	0.000	0.000
63	4	72	ALA	0	-0.102	0.140	19.082	-0.002	-0.002	0.000	0.000	0.000	0.000
64	4	73	GLN	0	0.040	-0.142	20.154	0.007	0.007	0.000	0.000	0.000	0.000
65	4	73	GLN	0	-0.090	0.085	18.176	-0.018	-0.018	0.000	0.000	0.000	0.000
66	4	74	SER	0	-0.021	-0.083	21.550	0.017	0.017	0.000	0.000	0.000	0.000
67	4	74	SER	0	-0.106	0.031	23.986	-0.004	-0.004	0.000	0.000	0.000	0.000
68	4	75	ALA	0	0.090	-0.108	24.484	0.001	0.001	0.000	0.000	0.000	0.000
69	4	75	ALA	0	-0.086	0.130	25.295	-0.002	-0.002	0.000	0.000	0.000	0.000
70	4	76	PHE	0	0.077	-0.091	26.495	0.011	0.011	0.000	0.000	0.000	0.000
71	4	76	PHE	0	-0.086	0.090	31.188	0.000	0.000	0.000	0.000	0.000	0.000
72	4	77	SER	0	-0.018	-0.105	28.768	-0.009	-0.009	0.000	0.000	0.000	0.000
73	4	77	SER	0	-0.008	0.086	27.743	0.002	0.002	0.000	0.000	0.000	0.000
74	4	78	GLY	0	-0.038	-0.104	30.019	0.005	0.005	0.000	0.000	0.000	0.000
75	4	79	LEU	0	0.144	-0.020	33.462	-0.005	-0.005	0.000	0.000	0.000	0.000
76	4	79	LEU	0	-0.079	0.136	37.126	0.001	0.001	0.000	0.000	0.000	0.000
77	4	80	VAL	0	0.015	-0.101	37.013	0.004	0.004	0.000	0.000	0.000	0.000
78	4	80	VAL	0	-0.051	0.103	37.130	-0.001	-0.001	0.000	0.000	0.000	0.000
79	4	81	GLY	0	-0.025	-0.105	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
80	4	82	ALA	0	0.148	-0.016	41.972	0.002	0.002	0.000	0.000	0.000	0.000
81	4	82	ALA	0	-0.097	0.125	45.668	0.000	0.000	0.000	0.000	0.000	0.000
82	4	83	LEU	0	0.065	-0.116	42.149	-0.003	-0.003	0.000	0.000	0.000	0.000
83	4	83	LEU	0	-0.055	0.115	39.841	0.000	0.000	0.000	0.000	0.000	0.000
84	4	84	LEU	0	0.040	-0.153	43.426	0.002	0.002	0.000	0.000	0.000	0.000
85	4	84	LEU	0	-0.098	0.122	47.042	0.000	0.000	0.000	0.000	0.000	0.000
86	4	85	ALA	0	-0.068	-0.112	43.722	0.001	0.001	0.000	0.000	0.000	0.000
87	4	85	ALA	0	0.062	0.032	46.750	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)