FMO DATABASE

FMODB ID: YZ512

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

Total energy (hartree)

FMO2-HF: Electronic energy	-485689.374394
FMO2-HF: Nuclear repulsion	452305.299616
FMO2-HF: Total energy	-33384.074778
FMO2-MP2: Total energy	-33483.041197

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.
-11.189	-4.864	0.811	-2.757	-4.38	0.009

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 : -0.017

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	36	GLN	0	-0.024	-0.007	2.804	-4.727	-1.332	0.478	-1.705	-2.169	0.009
4	A	37	LEU	0	-0.022	-0.018	2.792	-4.625	-2.903	0.241	-0.612	-1.351	0.003
5	A	38	GLU	-1	-0.902	-0.956	3.969	-1.312	-0.104	0.092	-0.440	-0.860	-0.003
6	A	39	ASP	-1	-0.794	-0.890	6.328	1.231	1.231	0.000	0.000	0.000	0.000
7	A	40	LYS	1	0.817	0.916	7.946	-1.643	-1.643	0.000	0.000	0.000	0.000
8	A	41	VAL	0	0.008	-0.004	8.255	-0.282	-0.282	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.887	-0.937	10.476	0.469	0.469	0.000	0.000	0.000	0.000
10	A	43	GLU	-1	-0.932	-0.974	12.367	0.723	0.723	0.000	0.000	0.000	0.000
11	A	44	LEU	0	-0.052	-0.025	12.231	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	45	LEU	0	0.014	0.005	13.700	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	46	SER	0	-0.022	0.005	16.453	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	47	LYS	1	0.941	0.948	17.385	-0.588	-0.588	0.000	0.000	0.000	0.000
15	A	48	ASN	0	0.004	-0.004	17.904	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	49	TYR	0	0.048	0.037	20.561	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	50	HIS	0	-0.005	-0.011	21.969	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.010	-0.005	22.191	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.949	-0.979	23.260	0.121	0.121	0.000	0.000	0.000	0.000
20	A	53	ASN	0	-0.058	-0.023	26.573	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.891	-0.952	28.299	0.134	0.134	0.000	0.000	0.000	0.000
22	A	55	VAL	0	-0.047	-0.019	28.863	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	56	ALA	0	-0.037	-0.025	30.792	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	57	ARG	1	0.951	0.967	32.098	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.046	-0.009	33.280	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.910	0.960	33.002	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	60	SER	0	-0.040	0.003	36.994	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	61	PRO	0	-0.012	-0.013	38.883	0.001	0.001	0.000	0.000	0.000	0.000
29	A	62	PRO	0	0.007	0.018	42.598	0.000	0.000	0.000	0.000	0.000	0.000
30	A	63	LEU	0	-0.016	-0.013	44.955	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	64	LEU	0	-0.032	-0.013	48.014	0.002	0.002	0.000	0.000	0.000	0.000
32	A	65	VAL	0	0.038	0.020	51.346	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	66	GLY	0	0.014	0.000	53.659	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	VAL	0	-0.044	-0.008	57.288	0.001	0.001	0.000	0.000	0.000	0.000
35	A	68	VAL	0	0.032	0.013	59.833	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.104	-0.055	62.067	0.001	0.001	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.889	-0.960	65.392	0.020	0.020	0.000	0.000	0.000	0.000
38	A	71	ILE	0	0.036	0.023	63.119	0.001	0.001	0.000	0.000	0.000	0.000
39	A	72	LEU	0	0.000	-0.002	65.502	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	73	GLU	-1	-0.935	-0.968	66.576	0.012	0.012	0.000	0.000	0.000	0.000
41	A	74	ASP	-1	-0.924	-0.970	65.755	0.013	0.013	0.000	0.000	0.000	0.000
42	A	75	GLY	0	-0.005	0.001	62.840	0.000	0.000	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.884	0.960	61.266	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	77	VAL	0	0.021	0.018	60.064	0.000	0.000	0.000	0.000	0.000	0.000
45	A	78	VAL	0	0.013	0.009	62.081	0.001	0.001	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.029	0.011	58.195	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.907	0.960	61.519	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	81	SER	0	0.010	0.034	57.054	0.002	0.002	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.036	-0.040	55.102	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	THR	0	-0.024	-0.041	55.108	0.000	0.000	0.000	0.000	0.000	0.000
51	A	84	GLY	0	-0.011	-0.006	57.735	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	PRO	0	-0.005	0.002	60.057	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.922	0.956	61.748	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	87	PHE	0	0.009	0.004	59.206	0.000	0.000	0.000	0.000	0.000	0.000
55	A	88	VAL	0	0.024	0.024	62.229	0.000	0.000	0.000	0.000	0.000	0.000
56	A	89	VAL	0	-0.034	-0.006	57.219	0.000	0.000	0.000	0.000	0.000	0.000
57	A	90	ASN	0	0.028	0.006	55.772	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	91	THR	0	0.016	-0.003	55.313	0.002	0.002	0.000	0.000	0.000	0.000
59	A	92	SER	0	-0.015	0.002	50.013	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	93	GLN	0	0.036	0.003	49.366	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	94	TYR	0	-0.061	-0.034	45.954	0.000	0.000	0.000	0.000	0.000	0.000
62	A	95	ILE	0	-0.014	0.009	51.103	0.002	0.002	0.000	0.000	0.000	0.000
63	A	96	ASN	0	0.047	0.020	53.739	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.849	-0.947	56.297	0.020	0.020	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.967	-0.973	59.452	0.021	0.021	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.988	-1.003	55.248	0.029	0.029	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.112	-0.033	57.338	0.002	0.002	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.998	0.996	60.617	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	102	PRO	0	0.021	-0.008	63.135	0.001	0.001	0.000	0.000	0.000	0.000
70	A	103	GLY	0	-0.032	-0.012	63.862	0.000	0.000	0.000	0.000	0.000	0.000
71	A	104	ALA	0	0.003	0.016	59.352	0.002	0.002	0.000	0.000	0.000	0.000
72	A	105	ARG	1	0.927	0.981	52.841	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	106	VAL	0	0.041	0.014	54.824	0.000	0.000	0.000	0.000	0.000	0.000
74	A	107	ALA	0	-0.008	-0.009	49.948	0.002	0.002	0.000	0.000	0.000	0.000
75	A	108	LEU	0	-0.005	0.008	51.909	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	109	ASN	0	0.056	0.029	47.191	0.003	0.003	0.000	0.000	0.000	0.000
77	A	110	GLN	0	0.001	-0.005	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	111	GLN	0	0.002	0.002	47.398	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	112	THR	0	-0.003	-0.017	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	113	LEU	0	-0.023	-0.008	52.694	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	114	ALA	0	0.003	0.011	52.015	0.000	0.000	0.000	0.000	0.000	0.000
82	A	115	ILE	0	0.024	-0.004	52.566	0.003	0.003	0.000	0.000	0.000	0.000
83	A	116	VAL	0	-0.030	-0.015	47.090	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	117	ASN	0	0.004	0.004	46.981	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.080	0.039	51.083	0.000	0.000	0.000	0.000	0.000	0.000
86	A	119	LEU	0	-0.082	-0.038	49.939	0.002	0.002	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.020	0.007	51.547	-0.001	-0.001	0.000	0.000	0.000	0.000

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