FMO DATABASE

FMODB ID: V53N1

Calculation Name: 2WG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WG5

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

Base Structure: X-ray

Registration Date: 2023-09-20

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-486561.819339
FMO2-HF: Nuclear repulsion	453177.086587
FMO2-HF: Total energy	-33384.732752
FMO2-MP2: Total energy	-33483.683815

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:34:MET)

Summations of interaction energy for fragment #1(A:34:MET)

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.
-6.567	-0.611	0.959	-2.451	-4.464	0.004

Interaction energy analysis for fragmet #1(A:34:MET)

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 : -0.024

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	36	GLN	0	-0.021	-0.006	2.711	-5.375	-2.064	0.423	-1.634	-2.100	0.005
4	A	37	LEU	0	-0.019	-0.019	2.576	-2.307	-0.497	0.501	-0.609	-1.702	0.000
5	A	38	GLU	-1	-0.885	-0.946	4.121	0.329	1.164	0.035	-0.208	-0.662	-0.001
6	A	39	ASP	-1	-0.772	-0.848	6.345	1.175	1.175	0.000	0.000	0.000	0.000
7	A	40	LYS	1	0.833	0.911	7.330	-0.471	-0.471	0.000	0.000	0.000	0.000
8	A	41	VAL	0	0.015	-0.001	8.287	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.901	-0.937	10.488	0.269	0.269	0.000	0.000	0.000	0.000
10	A	43	GLU	-1	-0.818	-0.903	11.738	0.280	0.280	0.000	0.000	0.000	0.000
11	A	44	LEU	0	-0.057	-0.027	11.800	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	45	LEU	0	0.029	0.012	13.749	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	46	SER	0	-0.017	0.002	16.370	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	47	LYS	1	0.834	0.891	15.299	-0.260	-0.260	0.000	0.000	0.000	0.000
15	A	48	ASN	0	-0.013	-0.009	17.884	0.004	0.004	0.000	0.000	0.000	0.000
16	A	49	TYR	0	0.060	0.042	20.570	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	50	HIS	0	-0.004	-0.010	21.429	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.013	-0.008	21.818	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.945	-0.977	22.827	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	53	ASN	0	-0.041	-0.015	26.582	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.806	-0.891	28.075	0.050	0.050	0.000	0.000	0.000	0.000
22	A	55	VAL	0	-0.043	-0.022	28.691	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	56	ALA	0	-0.041	-0.023	30.803	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	57	ARG	1	0.846	0.897	31.592	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.036	-0.002	32.753	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.904	0.954	33.231	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	60	SER	0	-0.027	0.010	36.953	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	61	PRO	0	-0.020	-0.017	38.893	0.002	0.002	0.000	0.000	0.000	0.000
29	A	62	PRO	0	0.006	0.017	42.607	0.001	0.001	0.000	0.000	0.000	0.000
30	A	63	LEU	0	-0.013	-0.013	44.897	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	64	LEU	0	-0.031	-0.012	48.021	0.002	0.002	0.000	0.000	0.000	0.000
32	A	65	VAL	0	0.035	0.022	51.199	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	66	GLY	0	0.016	0.009	53.535	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	VAL	0	-0.044	-0.009	57.206	0.001	0.001	0.000	0.000	0.000	0.000
35	A	68	VAL	0	0.020	0.012	59.877	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.087	-0.066	62.079	0.001	0.001	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.852	-0.913	65.490	0.004	0.004	0.000	0.000	0.000	0.000
38	A	71	ILE	0	0.025	0.020	63.137	0.000	0.000	0.000	0.000	0.000	0.000
39	A	72	LEU	0	-0.001	-0.004	65.692	0.000	0.000	0.000	0.000	0.000	0.000
40	A	73	GLU	-1	-0.931	-0.962	66.777	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	74	ASP	-1	-0.879	-0.938	65.637	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	75	GLY	0	-0.006	0.000	63.045	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.837	0.927	61.420	0.004	0.004	0.000	0.000	0.000	0.000
44	A	77	VAL	0	0.018	0.011	60.574	0.001	0.001	0.000	0.000	0.000	0.000
45	A	78	VAL	0	0.012	0.011	62.240	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.029	0.010	58.115	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.843	0.923	61.367	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	81	SER	0	0.015	0.003	57.170	0.001	0.001	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.026	-0.043	55.000	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	THR	0	0.008	-0.008	54.877	0.001	0.001	0.000	0.000	0.000	0.000
51	A	84	GLY	0	-0.033	-0.016	57.515	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	PRO	0	0.026	0.021	60.037	0.000	0.000	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.900	0.947	61.697	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	87	PHE	0	-0.005	-0.006	58.979	0.000	0.000	0.000	0.000	0.000	0.000
55	A	88	VAL	0	0.026	0.028	62.239	0.000	0.000	0.000	0.000	0.000	0.000
56	A	89	VAL	0	-0.030	-0.006	57.343	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	90	ASN	0	0.025	0.003	55.920	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	THR	0	0.003	-0.019	55.478	0.001	0.001	0.000	0.000	0.000	0.000
59	A	92	SER	0	-0.008	-0.002	49.987	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	93	GLN	0	0.034	0.010	48.856	0.000	0.000	0.000	0.000	0.000	0.000
61	A	94	TYR	0	-0.068	-0.037	46.574	0.000	0.000	0.000	0.000	0.000	0.000
62	A	95	ILE	0	-0.015	0.007	51.356	0.001	0.001	0.000	0.000	0.000	0.000
63	A	96	ASN	0	-0.005	-0.021	53.990	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.816	-0.922	56.571	0.002	0.002	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.861	-0.909	59.709	0.007	0.007	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.910	-0.941	55.475	0.008	0.008	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.106	-0.032	57.283	0.001	0.001	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.866	0.909	60.855	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	102	PRO	0	0.012	-0.007	63.231	0.001	0.001	0.000	0.000	0.000	0.000
70	A	103	GLY	0	-0.033	-0.009	63.791	0.000	0.000	0.000	0.000	0.000	0.000
71	A	104	ALA	0	0.010	0.019	59.399	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	ARG	1	0.894	0.952	52.751	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	106	VAL	0	0.044	0.015	54.833	0.000	0.000	0.000	0.000	0.000	0.000
74	A	107	ALA	0	-0.005	-0.006	49.950	0.001	0.001	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.001	0.009	51.919	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	109	ASN	0	0.049	0.023	47.285	0.001	0.001	0.000	0.000	0.000	0.000
77	A	110	GLN	0	0.013	0.001	46.880	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	111	GLN	0	-0.023	-0.008	47.683	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	THR	0	0.006	-0.013	50.686	0.000	0.000	0.000	0.000	0.000	0.000
80	A	113	LEU	0	-0.029	-0.010	52.775	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ALA	0	0.002	0.012	52.223	0.000	0.000	0.000	0.000	0.000	0.000
82	A	115	ILE	0	0.036	0.005	52.723	0.001	0.001	0.000	0.000	0.000	0.000
83	A	116	VAL	0	-0.026	-0.016	47.312	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	117	ASN	0	-0.029	-0.013	47.020	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.089	0.044	51.301	0.000	0.000	0.000	0.000	0.000	0.000
86	A	119	LEU	0	-0.068	-0.027	49.989	0.001	0.001	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.043	0.028	51.380	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:MET)