FMO DATABASE

FMODB ID: QY5KY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-555430.649518
FMO2-HF: Nuclear repulsion	522509.769577
FMO2-HF: Total energy	-32920.879941
FMO2-MP2: Total energy	-33014.970094

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.
-10.2	-2.28	3.024	-4.368	-6.576	-0.038

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 : 0.008 / q_NPA : 0.001

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	-0.907	2.859	-0.881	1.727	0.359	-1.172	-1.794	-0.004
4	A	172	ASP	-1	-0.820	-0.894	2.460	-14.450	-10.299	2.370	-2.670	-3.852	-0.039
5	A	173	THR	0	-0.101	-0.067	4.995	0.320	0.408	-0.001	-0.004	-0.082	0.000
6	A	174	TRP	0	0.030	0.017	7.793	0.157	0.157	0.000	0.000	0.000	0.000
7	A	175	VAL	0	-0.034	-0.012	9.991	-0.238	-0.238	0.000	0.000	0.000	0.000
8	A	176	THR	0	-0.001	-0.019	12.721	0.111	0.111	0.000	0.000	0.000	0.000
9	A	177	VAL	0	-0.012	-0.002	15.658	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	178	PHE	0	-0.010	-0.021	18.996	0.036	0.036	0.000	0.000	0.000	0.000
11	A	179	GLY	0	0.026	0.013	21.995	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	180	PHE	0	-0.008	0.015	22.419	0.003	0.003	0.000	0.000	0.000	0.000
13	A	181	PRO	0	0.046	0.023	27.578	0.008	0.008	0.000	0.000	0.000	0.000
14	A	182	GLN	0	0.034	-0.006	28.147	0.004	0.004	0.000	0.000	0.000	0.000
15	A	183	ALA	0	0.007	0.009	30.096	0.009	0.009	0.000	0.000	0.000	0.000
16	A	184	SER	0	0.021	0.008	29.688	0.004	0.004	0.000	0.000	0.000	0.000
17	A	185	ALA	0	0.003	0.007	26.144	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	186	SER	0	0.031	0.003	25.875	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	187	TYR	0	0.062	0.035	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	188	ILE	0	0.034	0.009	23.103	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	189	LEU	0	0.010	-0.003	20.934	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	190	LEU	0	0.010	0.007	22.782	0.001	0.001	0.000	0.000	0.000	0.000
23	A	191	GLN	0	-0.019	0.003	24.340	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	192	PHE	0	0.013	-0.004	17.943	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	193	ALA	0	0.019	0.023	19.322	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	194	GLN	0	-0.063	-0.030	21.076	0.015	0.015	0.000	0.000	0.000	0.000
27	A	195	TYR	0	-0.065	-0.021	17.357	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	196	GLY	0	-0.005	-0.011	16.361	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	197	ASN	0	-0.008	0.007	16.285	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	198	ILE	0	0.024	0.009	15.716	0.018	0.018	0.000	0.000	0.000	0.000
31	A	199	LEU	0	-0.021	-0.003	12.851	0.035	0.035	0.000	0.000	0.000	0.000
32	A	200	LYS	1	0.911	0.943	15.131	-0.485	-0.485	0.000	0.000	0.000	0.000
33	A	201	HIS	0	0.007	0.002	16.336	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	202	VAL	0	0.016	0.023	17.164	0.025	0.025	0.000	0.000	0.000	0.000
35	A	203	MET	0	-0.019	-0.003	19.297	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	204	SER	0	0.025	0.015	21.899	0.035	0.035	0.000	0.000	0.000	0.000
37	A	205	ASN	0	0.020	0.007	23.509	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	206	THR	0	0.011	-0.009	25.725	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	207	GLY	0	0.021	0.021	24.756	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	208	ASN	0	0.002	0.010	25.353	0.013	0.013	0.000	0.000	0.000	0.000
41	A	209	TRP	0	0.050	0.008	19.699	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	210	MET	0	-0.056	-0.012	19.332	0.041	0.041	0.000	0.000	0.000	0.000
43	A	211	HIS	0	0.067	0.057	14.588	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	212	ILE	0	-0.003	-0.008	14.908	0.064	0.064	0.000	0.000	0.000	0.000
45	A	213	ARG	1	0.966	0.999	9.465	-0.937	-0.937	0.000	0.000	0.000	0.000
46	A	214	TYR	0	-0.029	-0.046	11.563	0.024	0.024	0.000	0.000	0.000	0.000
47	A	215	GLN	0	0.016	0.011	11.375	0.040	0.040	0.000	0.000	0.000	0.000
48	A	216	SER	0	0.013	-0.002	9.429	0.061	0.061	0.000	0.000	0.000	0.000
49	A	217	LYS	1	0.927	0.948	2.471	3.350	4.423	0.296	-0.522	-0.848	0.005
50	A	218	LEU	0	-0.028	-0.013	7.731	-0.161	-0.161	0.000	0.000	0.000	0.000
51	A	219	GLN	0	0.073	0.028	11.001	0.004	0.004	0.000	0.000	0.000	0.000
52	A	220	ALA	0	0.043	0.038	9.298	0.011	0.011	0.000	0.000	0.000	0.000
53	A	221	ARG	1	0.969	0.980	8.898	1.493	1.493	0.000	0.000	0.000	0.000
54	A	222	LYS	1	0.939	0.989	12.109	0.334	0.334	0.000	0.000	0.000	0.000
55	A	223	ALA	0	0.052	0.039	14.492	0.028	0.028	0.000	0.000	0.000	0.000
56	A	224	LEU	0	0.043	0.016	11.158	0.007	0.007	0.000	0.000	0.000	0.000
57	A	225	SER	0	-0.124	-0.066	15.112	0.037	0.037	0.000	0.000	0.000	0.000
58	A	226	LYS	1	0.866	0.915	17.502	0.292	0.292	0.000	0.000	0.000	0.000
59	A	227	ASP	-1	-0.797	-0.872	17.934	-0.438	-0.438	0.000	0.000	0.000	0.000
60	A	228	GLY	0	0.038	0.014	19.993	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	229	ARG	1	0.856	0.932	21.428	0.366	0.366	0.000	0.000	0.000	0.000
62	A	230	ILE	0	0.006	-0.006	25.386	0.004	0.004	0.000	0.000	0.000	0.000
63	A	231	PHE	0	-0.047	-0.044	22.232	0.005	0.005	0.000	0.000	0.000	0.000
64	A	232	GLY	0	0.008	-0.008	28.298	0.006	0.006	0.000	0.000	0.000	0.000
65	A	233	GLU	-1	-0.936	-0.959	31.055	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	234	SER	0	-0.026	-0.003	33.252	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	235	ILE	0	0.021	0.009	27.982	0.000	0.000	0.000	0.000	0.000	0.000
68	A	236	MET	0	-0.009	0.018	26.127	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	237	ILE	0	-0.040	-0.008	21.733	0.011	0.011	0.000	0.000	0.000	0.000
70	A	238	GLY	0	0.016	0.020	21.317	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	239	VAL	0	-0.061	-0.052	15.406	0.034	0.034	0.000	0.000	0.000	0.000
72	A	240	LYS	1	0.850	0.914	14.704	0.463	0.463	0.000	0.000	0.000	0.000
73	A	241	PRO	0	0.014	0.006	9.366	0.094	0.094	0.000	0.000	0.000	0.000
74	A	242	CYS	0	-0.031	0.004	10.252	0.110	0.110	0.000	0.000	0.000	0.000
75	A	243	ILE	0	0.011	-0.009	9.548	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	244	ASP	-1	-0.869	-0.926	11.377	0.329	0.329	0.000	0.000	0.000	0.000
77	A	245	LYS	1	0.906	0.915	6.645	-1.418	-1.418	0.000	0.000	0.000	0.000
78	A	246	ASN	0	-0.004	0.005	11.996	0.097	0.097	0.000	0.000	0.000	0.000
79	A	247	VAL	0	0.020	0.005	14.139	0.051	0.051	0.000	0.000	0.000	0.000
80	A	248	MET	0	-0.109	-0.037	7.756	0.175	0.175	0.000	0.000	0.000	0.000
81	A	249	GLU	-1	-1.045	-1.006	11.261	1.220	1.220	0.000	0.000	0.000	0.000

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