FMO DATABASE

FMODB ID: K9QK3

Calculation Name: 1WWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R4R6

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptAll
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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-556523.993322
FMO2-HF: Nuclear repulsion	523602.817145
FMO2-HF: Total energy	-32921.176177
FMO2-MP2: Total energy	-33015.26925

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:169:HIS)

Summations of interaction energy for fragment #1(A:169:HIS)

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.
-10.743	-3.702	2.642	-3.83	-5.852	-0.03

Interaction energy analysis for fragmet #1(A:169:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.002

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	171	ASP	-1	-0.788	-0.892	3.200	-1.406	0.954	0.089	-1.027	-1.422	-0.001
4	A	172	ASP	-1	-0.797	-0.897	2.476	-13.387	-9.695	2.308	-2.380	-3.620	-0.033
5	A	173	THR	0	-0.114	-0.059	5.222	0.551	0.617	-0.001	-0.004	-0.060	0.000
6	A	174	TRP	0	0.032	0.013	7.903	0.194	0.194	0.000	0.000	0.000	0.000
7	A	175	VAL	0	-0.039	-0.022	9.873	-0.264	-0.264	0.000	0.000	0.000	0.000
8	A	176	THR	0	-0.006	-0.019	12.695	0.094	0.094	0.000	0.000	0.000	0.000
9	A	177	VAL	0	-0.005	-0.001	15.731	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	178	PHE	0	0.001	-0.012	18.583	0.036	0.036	0.000	0.000	0.000	0.000
11	A	179	GLY	0	0.033	0.018	22.195	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	180	PHE	0	0.004	0.004	22.573	0.012	0.012	0.000	0.000	0.000	0.000
13	A	181	PRO	0	0.050	0.027	27.736	0.001	0.001	0.000	0.000	0.000	0.000
14	A	182	GLN	0	0.011	-0.011	27.919	0.005	0.005	0.000	0.000	0.000	0.000
15	A	183	ALA	0	0.003	0.002	29.809	0.008	0.008	0.000	0.000	0.000	0.000
16	A	184	SER	0	0.019	0.009	29.858	0.006	0.006	0.000	0.000	0.000	0.000
17	A	185	ALA	0	0.018	0.012	25.776	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	186	SER	0	0.025	0.009	25.727	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	187	TYR	0	0.059	0.030	27.115	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	188	ILE	0	0.019	0.005	22.968	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	189	LEU	0	0.024	0.005	20.853	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	190	LEU	0	-0.007	-0.003	22.825	0.000	0.000	0.000	0.000	0.000	0.000
23	A	191	GLN	0	-0.010	-0.002	24.552	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	192	PHE	0	0.032	0.006	18.190	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	193	ALA	0	0.035	0.032	19.443	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	194	GLN	0	-0.091	-0.041	20.951	0.020	0.020	0.000	0.000	0.000	0.000
27	A	195	TYR	0	-0.050	-0.013	17.412	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	196	GLY	0	-0.008	-0.019	16.269	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	197	ASN	0	0.004	0.006	16.720	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	198	ILE	0	0.028	0.014	15.884	0.014	0.014	0.000	0.000	0.000	0.000
31	A	199	LEU	0	-0.012	0.004	12.756	0.038	0.038	0.000	0.000	0.000	0.000
32	A	200	LYS	1	0.889	0.932	15.404	-0.297	-0.297	0.000	0.000	0.000	0.000
33	A	201	HIS	0	0.024	0.020	16.296	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	202	VAL	0	0.007	0.008	17.529	0.032	0.032	0.000	0.000	0.000	0.000
35	A	203	MET	0	-0.007	0.002	19.602	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	204	SER	0	0.023	0.029	22.375	0.029	0.029	0.000	0.000	0.000	0.000
37	A	205	ASN	0	0.023	0.001	23.609	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	206	THR	0	0.003	-0.009	26.148	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	207	GLY	0	0.017	0.018	25.349	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	208	ASN	0	-0.010	0.006	25.643	0.008	0.008	0.000	0.000	0.000	0.000
41	A	209	TRP	0	0.032	0.004	19.727	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	210	MET	0	-0.038	-0.011	19.325	0.042	0.042	0.000	0.000	0.000	0.000
43	A	211	HIS	0	0.027	0.034	14.741	-0.106	-0.106	0.000	0.000	0.000	0.000
44	A	212	ILE	0	0.001	-0.013	14.803	0.065	0.065	0.000	0.000	0.000	0.000
45	A	213	ARG	1	0.930	0.974	9.160	-0.618	-0.618	0.000	0.000	0.000	0.000
46	A	214	TYR	0	-0.014	-0.034	11.805	0.040	0.040	0.000	0.000	0.000	0.000
47	A	215	GLN	0	0.043	0.021	11.537	0.016	0.016	0.000	0.000	0.000	0.000
48	A	216	SER	0	0.006	-0.008	9.054	0.064	0.064	0.000	0.000	0.000	0.000
49	A	217	LYS	1	0.927	0.950	2.513	1.563	2.486	0.246	-0.419	-0.750	0.004
50	A	218	LEU	0	-0.017	0.006	7.691	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	219	GLN	0	0.053	0.016	11.132	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	220	ALA	0	0.042	0.033	9.378	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	221	ARG	1	0.970	0.975	8.971	1.213	1.213	0.000	0.000	0.000	0.000
54	A	222	LYS	1	0.923	0.974	12.162	0.247	0.247	0.000	0.000	0.000	0.000
55	A	223	ALA	0	0.053	0.040	14.723	0.020	0.020	0.000	0.000	0.000	0.000
56	A	224	LEU	0	0.017	0.008	11.405	0.002	0.002	0.000	0.000	0.000	0.000
57	A	225	SER	0	-0.102	-0.063	15.257	0.025	0.025	0.000	0.000	0.000	0.000
58	A	226	LYS	1	0.893	0.937	17.737	0.252	0.252	0.000	0.000	0.000	0.000
59	A	227	ASP	-1	-0.772	-0.878	18.004	-0.475	-0.475	0.000	0.000	0.000	0.000
60	A	228	GLY	0	0.036	0.019	20.083	0.010	0.010	0.000	0.000	0.000	0.000
61	A	229	ARG	1	0.814	0.920	21.227	0.348	0.348	0.000	0.000	0.000	0.000
62	A	230	ILE	0	0.030	0.015	25.562	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	231	PHE	0	-0.043	-0.027	22.807	0.003	0.003	0.000	0.000	0.000	0.000
64	A	232	GLY	0	0.017	0.008	28.826	0.003	0.003	0.000	0.000	0.000	0.000
65	A	233	GLU	-1	-0.855	-0.918	31.832	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	234	SER	0	-0.099	-0.064	33.483	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	235	ILE	0	0.016	0.011	27.954	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	236	MET	0	-0.014	-0.003	26.292	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	237	ILE	0	-0.059	-0.024	21.918	0.006	0.006	0.000	0.000	0.000	0.000
70	A	238	GLY	0	-0.008	0.011	21.295	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	239	VAL	0	-0.051	-0.037	15.552	0.022	0.022	0.000	0.000	0.000	0.000
72	A	240	LYS	1	0.836	0.906	14.202	0.546	0.546	0.000	0.000	0.000	0.000
73	A	241	PRO	0	0.028	0.006	8.844	0.106	0.106	0.000	0.000	0.000	0.000
74	A	242	CYS	0	-0.044	0.015	10.257	0.112	0.112	0.000	0.000	0.000	0.000
75	A	243	ILE	0	0.030	-0.002	9.601	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	244	ASP	-1	-0.820	-0.910	11.453	0.098	0.098	0.000	0.000	0.000	0.000
77	A	245	LYS	1	0.884	0.916	6.959	-0.395	-0.395	0.000	0.000	0.000	0.000
78	A	246	ASN	0	-0.011	0.014	12.085	0.107	0.107	0.000	0.000	0.000	0.000
79	A	247	VAL	0	0.004	-0.002	14.570	0.070	0.070	0.000	0.000	0.000	0.000
80	A	248	MET	0	-0.088	-0.039	8.076	0.158	0.158	0.000	0.000	0.000	0.000
81	A	249	GLU	-1	-1.052	-1.009	11.286	0.865	0.865	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:169:HIS)