FMO DATABASE

FMODB ID: R94Q8

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	OptH
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	-556008.483505
FMO2-HF: Nuclear repulsion	523088.247956
FMO2-HF: Total energy	-32920.235549
FMO2-MP2: Total energy	-33014.413216

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.
-5.424	1.975	1.622	-3.809	-5.214	-0.023

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 : -0.003 / q_NPA : 0.000

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	-0.877	-0.975	2.529	-2.225	1.012	1.211	-1.820	-2.629	-0.013
4	A	172	ASP	-1	-0.815	-0.909	3.002	-3.305	-0.319	0.241	-1.500	-1.728	-0.014
5	A	173	THR	0	-0.119	-0.071	4.968	0.020	0.098	-0.001	-0.003	-0.074	0.000
6	A	174	TRP	0	0.032	0.014	7.917	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	175	VAL	0	-0.032	-0.012	9.975	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	176	THR	0	-0.003	-0.010	12.701	0.079	0.079	0.000	0.000	0.000	0.000
9	A	177	VAL	0	-0.019	-0.006	15.641	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	178	PHE	0	0.009	-0.018	18.976	0.024	0.024	0.000	0.000	0.000	0.000
11	A	179	GLY	0	0.008	0.005	21.977	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	180	PHE	0	-0.014	0.013	22.667	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	181	PRO	0	0.045	0.024	27.560	0.013	0.013	0.000	0.000	0.000	0.000
14	A	182	GLN	0	0.058	0.005	28.577	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	183	ALA	0	0.001	0.009	30.083	0.007	0.007	0.000	0.000	0.000	0.000
16	A	184	SER	0	0.019	0.008	29.760	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	185	ALA	0	0.009	0.009	26.090	0.000	0.000	0.000	0.000	0.000	0.000
18	A	186	SER	0	0.016	-0.004	25.859	0.003	0.003	0.000	0.000	0.000	0.000
19	A	187	TYR	0	0.076	0.059	27.205	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	188	ILE	0	0.043	0.015	23.026	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	189	LEU	0	0.007	-0.011	20.799	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	190	LEU	0	0.013	0.005	22.765	0.001	0.001	0.000	0.000	0.000	0.000
23	A	191	GLN	0	-0.042	-0.002	24.327	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	192	PHE	0	-0.014	-0.020	18.058	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	193	ALA	0	0.020	0.025	19.310	0.005	0.005	0.000	0.000	0.000	0.000
26	A	194	GLN	0	-0.044	-0.015	21.069	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	195	TYR	0	-0.072	-0.040	17.293	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	196	GLY	0	-0.010	-0.014	16.358	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	197	ASN	0	0.008	0.015	16.287	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	198	ILE	0	0.012	0.005	15.709	0.034	0.034	0.000	0.000	0.000	0.000
31	A	199	LEU	0	-0.037	-0.007	12.851	0.008	0.008	0.000	0.000	0.000	0.000
32	A	200	LYS	1	0.924	0.953	15.051	-0.660	-0.660	0.000	0.000	0.000	0.000
33	A	201	HIS	0	-0.005	-0.007	16.327	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	202	VAL	0	0.038	0.036	16.993	0.003	0.003	0.000	0.000	0.000	0.000
35	A	203	MET	0	-0.016	-0.006	19.293	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	204	SER	0	0.022	0.014	21.880	0.032	0.032	0.000	0.000	0.000	0.000
37	A	205	ASN	0	0.020	0.007	23.504	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	206	THR	0	-0.004	-0.014	25.605	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	207	GLY	0	0.021	0.013	24.735	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	208	ASN	0	0.023	0.025	25.306	0.020	0.020	0.000	0.000	0.000	0.000
41	A	209	TRP	0	0.031	-0.002	19.406	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	210	MET	0	-0.040	-0.002	19.358	0.016	0.016	0.000	0.000	0.000	0.000
43	A	211	HIS	0	0.060	0.040	14.585	0.000	0.000	0.000	0.000	0.000	0.000
44	A	212	ILE	0	0.005	-0.005	14.880	0.012	0.012	0.000	0.000	0.000	0.000
45	A	213	ARG	1	0.971	1.002	9.692	-1.046	-1.046	0.000	0.000	0.000	0.000
46	A	214	TYR	0	-0.024	-0.047	11.602	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	215	GLN	0	0.018	0.005	11.370	0.059	0.059	0.000	0.000	0.000	0.000
48	A	216	SER	0	0.007	0.003	9.461	0.005	0.005	0.000	0.000	0.000	0.000
49	A	217	LYS	1	0.973	0.985	2.493	0.556	1.654	0.171	-0.486	-0.783	0.004
50	A	218	LEU	0	-0.020	-0.011	7.733	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	219	GLN	0	0.063	0.015	11.008	0.050	0.050	0.000	0.000	0.000	0.000
52	A	220	ALA	0	0.052	0.044	9.316	0.019	0.019	0.000	0.000	0.000	0.000
53	A	221	ARG	1	0.956	0.977	9.614	0.632	0.632	0.000	0.000	0.000	0.000
54	A	222	LYS	1	0.920	0.985	12.101	0.130	0.130	0.000	0.000	0.000	0.000
55	A	223	ALA	0	0.057	0.043	14.440	0.008	0.008	0.000	0.000	0.000	0.000
56	A	224	LEU	0	0.052	0.013	10.992	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	225	SER	0	-0.154	-0.078	15.094	0.001	0.001	0.000	0.000	0.000	0.000
58	A	226	LYS	1	0.857	0.916	17.588	0.078	0.078	0.000	0.000	0.000	0.000
59	A	227	ASP	-1	-0.858	-0.913	18.262	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	228	GLY	0	0.037	0.018	20.190	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	229	ARG	1	0.888	0.947	22.078	0.106	0.106	0.000	0.000	0.000	0.000
62	A	230	ILE	0	0.012	0.001	25.431	0.013	0.013	0.000	0.000	0.000	0.000
63	A	231	PHE	0	-0.046	-0.046	22.490	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	232	GLY	0	0.031	-0.010	28.279	0.004	0.004	0.000	0.000	0.000	0.000
65	A	233	GLU	-1	-0.972	-0.984	31.037	0.048	0.048	0.000	0.000	0.000	0.000
66	A	234	SER	0	-0.017	0.005	33.329	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	235	ILE	0	0.023	0.010	27.889	0.005	0.005	0.000	0.000	0.000	0.000
68	A	236	MET	0	-0.008	0.016	26.383	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	237	ILE	0	-0.041	-0.008	21.720	0.015	0.015	0.000	0.000	0.000	0.000
70	A	238	GLY	0	0.014	0.017	21.467	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	239	VAL	0	-0.056	-0.050	15.481	0.032	0.032	0.000	0.000	0.000	0.000
72	A	240	LYS	1	0.922	0.961	14.949	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	241	PRO	0	0.009	0.002	9.581	0.035	0.035	0.000	0.000	0.000	0.000
74	A	242	CYS	0	-0.023	0.009	10.118	0.043	0.043	0.000	0.000	0.000	0.000
75	A	243	ILE	0	0.022	0.002	9.539	0.098	0.098	0.000	0.000	0.000	0.000
76	A	244	ASP	-1	-0.879	-0.927	11.374	0.690	0.690	0.000	0.000	0.000	0.000
77	A	245	LYS	1	0.982	0.954	8.437	-1.789	-1.789	0.000	0.000	0.000	0.000
78	A	246	ASN	0	-0.028	-0.003	12.008	0.064	0.064	0.000	0.000	0.000	0.000
79	A	247	VAL	0	0.043	0.014	13.973	0.022	0.022	0.000	0.000	0.000	0.000
80	A	248	MET	0	-0.135	-0.025	7.364	0.055	0.055	0.000	0.000	0.000	0.000
81	A	249	GLU	-1	-1.030	-0.994	11.274	1.209	1.209	0.000	0.000	0.000	0.000

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