FMO DATABASE

FMODB ID: 171YZ

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	OptAll
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	-485927.807519
FMO2-HF: Nuclear repulsion	452542.833418
FMO2-HF: Total energy	-33384.974101
FMO2-MP2: Total energy	-33483.929725

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.
-3.924	0.928	0.312	-1.717	-3.446	0.001

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 : 0.017 / q_NPA : -0.006

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	-0.020	-0.008	2.934	-4.619	-1.979	0.126	-1.121	-1.645	0.002
4	A	37	LEU	0	-0.025	-0.021	2.987	-1.697	-0.195	0.154	-0.463	-1.193	0.000
5	A	38	GLU	-1	-0.884	-0.942	4.120	1.256	1.966	0.032	-0.133	-0.608	-0.001
6	A	39	ASP	-1	-0.769	-0.867	6.859	1.318	1.318	0.000	0.000	0.000	0.000
7	A	40	LYS	1	0.818	0.906	7.757	-0.307	-0.307	0.000	0.000	0.000	0.000
8	A	41	VAL	0	0.021	0.004	8.920	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.917	-0.947	11.034	0.358	0.358	0.000	0.000	0.000	0.000
10	A	43	GLU	-1	-0.799	-0.902	12.074	0.153	0.153	0.000	0.000	0.000	0.000
11	A	44	LEU	0	-0.032	-0.015	12.549	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	45	LEU	0	0.016	0.010	13.424	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	46	SER	0	-0.015	0.003	16.944	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	47	LYS	1	0.832	0.895	15.575	-0.181	-0.181	0.000	0.000	0.000	0.000
15	A	48	ASN	0	-0.019	-0.003	18.800	0.007	0.007	0.000	0.000	0.000	0.000
16	A	49	TYR	0	0.079	0.050	21.067	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	50	HIS	0	-0.008	-0.013	21.822	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.027	-0.011	22.291	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.931	-0.973	22.616	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	53	ASN	0	-0.029	-0.014	26.985	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.813	-0.873	28.680	0.032	0.032	0.000	0.000	0.000	0.000
22	A	55	VAL	0	-0.031	-0.022	29.016	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	56	ALA	0	-0.015	-0.009	31.143	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	57	ARG	1	0.821	0.869	31.883	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.037	-0.004	33.082	0.001	0.001	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.884	0.940	33.867	0.019	0.019	0.000	0.000	0.000	0.000
27	A	60	SER	0	-0.003	0.015	37.399	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	61	PRO	0	-0.019	-0.014	38.878	0.003	0.003	0.000	0.000	0.000	0.000
29	A	62	PRO	0	0.001	0.013	42.615	0.001	0.001	0.000	0.000	0.000	0.000
30	A	63	LEU	0	-0.007	-0.008	45.201	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	64	LEU	0	-0.040	-0.011	48.105	0.002	0.002	0.000	0.000	0.000	0.000
32	A	65	VAL	0	0.028	0.015	51.406	0.000	0.000	0.000	0.000	0.000	0.000
33	A	66	GLY	0	0.013	0.008	53.633	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	67	VAL	0	-0.036	-0.011	57.221	0.001	0.001	0.000	0.000	0.000	0.000
35	A	68	VAL	0	0.026	0.024	59.327	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.094	-0.070	61.731	0.001	0.001	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.809	-0.896	65.127	0.000	0.000	0.000	0.000	0.000	0.000
38	A	71	ILE	0	0.019	0.007	63.056	0.000	0.000	0.000	0.000	0.000	0.000
39	A	72	LEU	0	-0.020	-0.005	65.496	0.000	0.000	0.000	0.000	0.000	0.000
40	A	73	GLU	-1	-0.891	-0.949	66.516	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	74	ASP	-1	-0.897	-0.937	65.064	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	75	GLY	0	0.000	0.007	62.820	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.802	0.901	60.621	0.010	0.010	0.000	0.000	0.000	0.000
44	A	77	VAL	0	0.030	0.012	60.013	0.001	0.001	0.000	0.000	0.000	0.000
45	A	78	VAL	0	-0.011	0.003	61.841	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	79	VAL	0	0.025	0.007	57.926	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.839	0.918	61.279	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	81	SER	0	0.030	-0.003	57.329	0.001	0.001	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.027	-0.040	55.310	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	THR	0	0.007	0.007	55.258	0.001	0.001	0.000	0.000	0.000	0.000
51	A	84	GLY	0	0.007	0.012	57.917	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	PRO	0	0.017	0.015	60.661	0.001	0.001	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.871	0.943	62.186	0.001	0.001	0.000	0.000	0.000	0.000
54	A	87	PHE	0	-0.006	-0.007	59.369	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	88	VAL	0	0.028	0.022	61.967	0.001	0.001	0.000	0.000	0.000	0.000
56	A	89	VAL	0	-0.046	-0.019	57.158	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	90	ASN	0	0.044	0.018	55.793	0.001	0.001	0.000	0.000	0.000	0.000
58	A	91	THR	0	-0.010	-0.031	55.051	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	SER	0	-0.009	0.003	49.244	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	93	GLN	0	0.005	-0.008	48.169	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	TYR	0	-0.027	-0.016	46.191	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	95	ILE	0	-0.023	-0.001	50.796	0.002	0.002	0.000	0.000	0.000	0.000
63	A	96	ASN	0	-0.016	-0.019	53.482	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.800	-0.909	55.937	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.836	-0.895	58.967	0.006	0.006	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.889	-0.926	55.128	0.007	0.007	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.089	-0.035	56.677	0.001	0.001	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.828	0.898	60.443	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	102	PRO	0	-0.016	-0.023	63.102	0.000	0.000	0.000	0.000	0.000	0.000
70	A	103	GLY	0	-0.011	0.001	63.773	0.001	0.001	0.000	0.000	0.000	0.000
71	A	104	ALA	0	0.001	0.012	59.085	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	ARG	1	0.894	0.941	52.815	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	106	VAL	0	0.035	0.013	54.437	0.000	0.000	0.000	0.000	0.000	0.000
74	A	107	ALA	0	-0.012	-0.012	49.859	0.001	0.001	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.005	0.011	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	109	ASN	0	0.042	0.014	47.218	0.000	0.000	0.000	0.000	0.000	0.000
77	A	110	GLN	0	0.013	0.004	46.937	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	111	GLN	0	-0.028	-0.017	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	THR	0	-0.008	-0.011	50.263	0.000	0.000	0.000	0.000	0.000	0.000
80	A	113	LEU	0	-0.027	-0.008	52.721	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ALA	0	0.018	0.017	52.250	0.001	0.001	0.000	0.000	0.000	0.000
82	A	115	ILE	0	0.023	0.004	52.432	0.000	0.000	0.000	0.000	0.000	0.000
83	A	116	VAL	0	-0.027	-0.021	46.799	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	117	ASN	0	-0.025	-0.011	46.475	0.001	0.001	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.091	0.051	50.757	0.000	0.000	0.000	0.000	0.000	0.000
86	A	119	LEU	0	-0.064	-0.034	50.088	0.001	0.001	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.041	0.035	51.911	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)