FMO DATABASE

FMODB ID: 722ZK

Calculation Name: 4WFW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WFW

Chain ID: A

ChEMBL ID:

UniProt ID: Q01563

Base Structure: X-ray

Registration Date: 2023-06-21

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-557543.063469
FMO2-HF: Nuclear repulsion	525093.387014
FMO2-HF: Total energy	-32449.676454
FMO2-MP2: Total energy	-32545.849708

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:115:LEU)

Summations of interaction energy for fragment #1(A:115:LEU)

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.
-0.183	1.828	-0.005	-0.966	-1.04	0

Interaction energy analysis for fragmet #1(A:115:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.029

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

Sort

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].
3	A	117	THR	0	-0.024	-0.005	3.907	0.514	2.209	-0.003	-0.940	-0.751
4	A	118	GLY	0	-0.027	-0.003	6.005	-0.157	-0.157	0.000	0.000	0.000
5	A	119	TRP	0	0.030	0.005	9.116	-0.080	-0.080	0.000	0.000	0.000
6	A	120	GLN	0	-0.018	-0.007	7.983	0.032	0.032	0.000	0.000	0.000
7	A	121	THR	0	0.001	-0.007	11.324	0.051	0.051	0.000	0.000	0.000
8	A	122	ALA	0	0.058	0.026	14.009	-0.024	-0.024	0.000	0.000	0.000
9	A	123	LYS	1	0.945	0.976	16.084	0.201	0.201	0.000	0.000	0.000
10	A	124	PRO	0	0.012	-0.017	19.424	0.006	0.006	0.000	0.000	0.000
11	A	125	GLY	0	0.007	0.011	21.835	0.001	0.001	0.000	0.000	0.000
12	A	126	GLU	-1	-0.984	-0.987	17.172	-0.127	-0.127	0.000	0.000	0.000
13	A	127	LEU	0	-0.002	0.005	14.067	0.001	0.001	0.000	0.000	0.000
14	A	128	PRO	0	-0.046	-0.011	10.610	-0.021	-0.021	0.000	0.000	0.000
15	A	129	TYR	0	-0.033	-0.040	4.587	-0.240	-0.060	-0.001	-0.007	-0.173
16	A	130	ILE	0	-0.034	-0.017	8.494	0.010	0.010	0.000	0.000	0.000
17	A	131	ALA	0	0.013	0.012	4.145	-0.138	-0.002	-0.001	-0.019	-0.116
18	A	132	PHE	0	-0.024	-0.016	5.969	0.264	0.264	0.000	0.000	0.000
19	A	133	SER	0	-0.012	-0.010	6.099	-0.167	-0.167	0.000	0.000	0.000
20	A	134	ALA	0	-0.008	-0.011	7.997	-0.060	-0.060	0.000	0.000	0.000
21	A	135	HIS	0	0.048	0.031	11.582	-0.027	-0.027	0.000	0.000	0.000
22	A	136	VAL	0	-0.088	-0.028	15.173	-0.011	-0.011	0.000	0.000	0.000
23	A	137	TYR	0	0.038	0.022	18.534	-0.023	-0.023	0.000	0.000	0.000
24	A	138	THR	0	-0.033	-0.033	21.855	0.003	0.003	0.000	0.000	0.000
25	A	139	SER	0	0.029	0.010	25.274	-0.002	-0.002	0.000	0.000	0.000
26	A	140	ALA	0	-0.013	-0.009	27.856	-0.006	-0.006	0.000	0.000	0.000
27	A	141	PRO	0	0.083	0.043	26.438	0.013	0.013	0.000	0.000	0.000
28	A	142	ASP	-1	-0.837	-0.915	25.073	0.124	0.124	0.000	0.000	0.000
29	A	143	LYS	1	0.844	0.914	23.405	-0.140	-0.140	0.000	0.000	0.000
30	A	144	ARG	1	0.843	0.963	21.288	-0.118	-0.118	0.000	0.000	0.000
31	A	145	SER	0	-0.073	-0.049	17.004	0.010	0.010	0.000	0.000	0.000
32	A	146	VAL	0	0.085	0.047	14.135	0.014	0.014	0.000	0.000	0.000
33	A	147	THR	0	-0.069	-0.033	9.067	-0.044	-0.044	0.000	0.000	0.000
34	A	148	LEU	0	0.027	0.023	9.920	0.116	0.116	0.000	0.000	0.000
35	A	149	ASN	0	0.012	0.009	7.122	-0.032	-0.032	0.000	0.000	0.000
36	A	150	GLY	0	-0.008	-0.012	6.608	-0.185	-0.185	0.000	0.000	0.000
37	A	151	GLU	-1	-0.943	-0.957	7.173	0.000	0.000	0.000	0.000	0.000
38	A	152	ARG	1	0.877	0.932	10.974	-0.343	-0.343	0.000	0.000	0.000
39	A	153	TYR	0	0.063	0.033	12.548	-0.057	-0.057	0.000	0.000	0.000
40	A	154	ARG	1	0.835	0.892	16.754	-0.172	-0.172	0.000	0.000	0.000
41	A	155	GLU	-1	-0.799	-0.905	20.352	0.118	0.118	0.000	0.000	0.000
42	A	156	GLY	0	-0.007	-0.001	23.025	-0.004	-0.004	0.000	0.000	0.000
43	A	157	ASP	-1	-0.854	-0.911	19.522	0.124	0.124	0.000	0.000	0.000
44	A	158	SER	0	-0.058	-0.070	20.521	-0.003	-0.003	0.000	0.000	0.000
45	A	159	PRO	0	-0.043	-0.020	15.139	-0.010	-0.010	0.000	0.000	0.000
46	A	160	TYR	0	0.014	0.007	15.002	-0.040	-0.040	0.000	0.000	0.000
47	A	161	GLN	0	-0.006	0.019	17.404	0.022	0.022	0.000	0.000	0.000
48	A	162	GLY	0	0.010	0.000	20.002	-0.011	-0.011	0.000	0.000	0.000
49	A	163	LEU	0	-0.039	-0.020	15.824	-0.003	-0.003	0.000	0.000	0.000
50	A	164	VAL	0	0.026	0.040	20.038	0.005	0.005	0.000	0.000	0.000
51	A	165	ILE	0	-0.002	-0.007	17.060	0.004	0.004	0.000	0.000	0.000
52	A	166	GLU	-1	-0.870	-0.899	20.765	0.051	0.051	0.000	0.000	0.000
53	A	167	GLN	0	-0.057	-0.040	22.784	-0.008	-0.008	0.000	0.000	0.000
54	A	168	ILE	0	-0.064	-0.020	18.937	0.008	0.008	0.000	0.000	0.000
55	A	169	GLU	-1	-0.905	-0.955	21.301	0.104	0.104	0.000	0.000	0.000
56	A	170	GLN	0	-0.092	-0.071	21.073	0.023	0.023	0.000	0.000	0.000
57	A	171	ASP	-1	-0.885	-0.947	19.845	0.156	0.156	0.000	0.000	0.000
58	A	172	MET	0	0.030	0.024	17.911	-0.001	-0.001	0.000	0.000	0.000
59	A	173	VAL	0	-0.051	-0.022	15.788	0.010	0.010	0.000	0.000	0.000
60	A	174	ILE	0	0.000	0.005	18.751	-0.016	-0.016	0.000	0.000	0.000
61	A	175	PHE	0	0.009	-0.018	14.857	0.008	0.008	0.000	0.000	0.000
62	A	176	SER	0	-0.032	-0.033	20.584	-0.009	-0.009	0.000	0.000	0.000
63	A	177	PHE	0	-0.030	-0.043	19.537	-0.001	-0.001	0.000	0.000	0.000
64	A	178	ASN	0	-0.057	-0.031	21.969	-0.002	-0.002	0.000	0.000	0.000
65	A	179	GLY	0	-0.017	0.002	24.936	-0.003	-0.003	0.000	0.000	0.000
66	A	180	GLU	-1	-0.914	-0.951	24.497	0.005	0.005	0.000	0.000	0.000
67	A	181	PRO	0	-0.003	0.003	23.827	0.004	0.004	0.000	0.000	0.000
68	A	182	PHE	0	-0.009	-0.014	14.545	-0.009	-0.009	0.000	0.000	0.000
69	A	183	ILE	0	0.004	0.006	19.004	0.012	0.012	0.000	0.000	0.000
70	A	184	LEU	0	-0.058	-0.002	12.068	-0.015	-0.015	0.000	0.000	0.000
71	A	185	ASP	-1	-0.853	-0.948	15.786	0.130	0.130	0.000	0.000	0.000
72	A	186	SER	0	-0.036	-0.051	14.222	0.044	0.044	0.000	0.000	0.000
73	A	187	LEU	0	-0.111	-0.055	10.548	0.000	0.000	0.000	0.000	0.000
74	A	188	GLN	0	0.020	0.055	10.127	-0.003	-0.003	0.000	0.000	0.000
75	A	189	ASP	-1	-0.774	-0.886	5.285	0.125	0.125	0.000	0.000	0.000
76	A	190	TRP	0	-0.008	0.003	8.774	-0.022	-0.022	0.000	0.000	0.000
77	A	191	PRO	0	-0.012	-0.008	8.877	-0.062	-0.062	0.000	0.000	0.000
78	A	192	GLY	0	0.007	-0.004	9.961	-0.071	-0.071	0.000	0.000	0.000
79	A	193	GLY	0	0.011	0.008	12.178	0.009	0.009	0.000	0.000	0.000
80	A	194	LYS	1	0.934	0.971	15.945	0.071	0.071	0.000	0.000	0.000
81	A	195	PRO	0	-0.007	0.001	17.257	-0.003	-0.003	0.000	0.000	0.000
82	A	196	GLY	0	-0.047	-0.050	19.207	0.007	0.007	0.000	0.000	0.000
83	A	197	ASP	-1	-1.013	-0.962	21.451	-0.063	-0.063	0.000	0.000	0.000
84	A	198	ASP	-1	-0.911	-0.965	18.261	-0.050	-0.050	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:115:LEU)