FMO DATABASE

FMODB ID: 766KK

Calculation Name: 4WVR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WVR

Chain ID: A

ChEMBL ID:

UniProt ID: Q0E9H6

Base Structure: X-ray

Registration Date: 2023-09-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650900.643587
FMO2-HF: Nuclear repulsion	614250.622626
FMO2-HF: Total energy	-36650.020962
FMO2-MP2: Total energy	-36756.605656

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-5.175	-0.055999999999999	1.639	-3.321	-3.436	-0.035

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.062

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	PRO	0	0.023	0.029	3.424	-0.446	1.144	-0.013	-0.623	-0.954	0.001
4	A	8	PRO	0	-0.024	-0.021	6.047	0.468	0.468	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.010	0.004	9.553	0.219	0.219	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.010	-0.011	12.050	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.004	0.013	15.769	0.042	0.042	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.006	-0.002	18.887	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.021	0.000	21.182	0.002	0.002	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.020	-0.033	24.651	0.005	0.005	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.019	0.007	28.141	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.010	0.010	31.294	0.006	0.006	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.974	-0.978	33.125	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.935	-0.963	35.103	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	19	PRO	0	-0.103	-0.065	37.227	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.037	0.023	36.149	0.002	0.002	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.034	-0.021	39.417	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.014	-0.028	41.250	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.032	-0.020	41.541	0.004	0.004	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.898	-0.948	39.145	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	25	ASN	0	0.028	0.028	35.201	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.048	0.033	33.446	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.003	-0.015	29.989	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.021	0.017	25.415	0.003	0.003	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.007	-0.004	22.582	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	30	CYS	0	-0.061	0.000	18.497	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	31	MET	0	0.013	0.000	17.908	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.001	-0.006	11.324	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.010	-0.008	13.529	0.053	0.053	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.909	0.947	8.925	0.254	0.254	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.076	0.029	6.456	0.011	0.011	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.883	-0.945	2.421	-9.166	-5.988	1.101	-2.374	-1.905	-0.035
33	A	37	VAL	0	-0.006	0.010	5.550	0.155	0.155	0.000	0.000	0.000	0.000
34	A	38	PRO	0	-0.030	-0.030	7.757	-0.116	-0.116	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.019	-0.006	9.056	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.036	-0.017	11.311	0.176	0.176	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.021	-0.020	14.456	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.938	0.984	16.839	0.467	0.467	0.000	0.000	0.000	0.000
39	A	43	TRP	0	0.085	0.018	19.872	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.070	-0.029	22.564	0.011	0.011	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.088	0.043	24.938	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.018	-0.015	28.413	0.009	0.009	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.046	-0.034	25.613	0.004	0.004	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.973	1.005	26.096	0.128	0.128	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.041	-0.039	24.413	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.044	0.049	25.423	0.012	0.012	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.055	-0.017	25.608	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	52	ASN	0	0.006	-0.019	27.359	0.014	0.014	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.005	0.001	28.862	0.006	0.006	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.890	-0.945	30.165	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.911	-0.963	32.737	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.023	0.038	35.332	0.003	0.003	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.044	-0.011	29.407	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.016	0.001	29.120	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.008	-0.014	24.048	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.024	0.010	24.543	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.877	0.946	15.346	0.540	0.540	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.029	0.025	21.236	0.008	0.008	0.000	0.000	0.000	0.000
59	A	63	SER	0	0.041	0.010	18.069	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	PRO	0	-0.023	-0.028	13.555	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.875	0.952	9.305	0.842	0.842	0.000	0.000	0.000	0.000
62	A	66	THR	0	-0.001	0.009	14.757	0.021	0.021	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.037	0.006	18.292	0.012	0.012	0.000	0.000	0.000	0.000
64	A	68	VAL	0	0.020	0.000	20.681	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.021	0.026	24.342	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.074	-0.066	26.804	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.017	0.013	30.531	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.028	0.014	33.647	0.006	0.006	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.009	-0.003	36.438	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.044	-0.006	35.991	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.858	-0.930	38.466	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.000	-0.025	38.880	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.854	-0.916	38.065	-0.094	-0.094	0.000	0.000	0.000	0.000
74	A	78	HIS	0	-0.060	-0.044	34.449	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.868	0.939	34.021	0.075	0.075	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.001	0.009	32.485	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	VAL	0	-0.029	-0.013	26.161	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.067	0.042	26.506	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.898	0.950	20.126	0.237	0.237	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.014	-0.021	15.437	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.011	0.006	12.914	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.898	-0.968	10.767	-0.686	-0.686	0.000	0.000	0.000	0.000
83	A	88	ASN	0	0.000	-0.013	5.584	0.243	0.243	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.966	0.964	5.531	1.729	1.729	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.054	0.007	2.606	0.014	0.257	0.550	-0.298	-0.494	-0.001
86	A	91	GLY	0	0.061	0.020	4.166	0.608	0.716	0.001	-0.026	-0.083	0.000
87	A	92	SER	0	-0.024	-0.008	7.544	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	93	SER	0	0.004	0.005	10.894	0.078	0.078	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.001	-0.016	13.104	0.007	0.007	0.000	0.000	0.000	0.000
90	A	95	THR	0	0.016	0.019	16.817	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	THR	0	-0.031	-0.034	19.687	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	97	SER	0	0.038	0.029	23.402	0.008	0.008	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.946	-0.975	26.924	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.008	0.027	30.244	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.960	0.975	32.944	0.090	0.090	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.019	0.030	36.436	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.016	-0.007	39.590	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)