FMO DATABASE

FMODB ID: 89QQY

Calculation Name: 2W9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W9P

Chain ID: A

ChEMBL ID:

UniProt ID: P37842

Base Structure: X-ray

Registration Date: 2023-09-23

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-628671.590518
FMO2-HF: Nuclear repulsion	593949.35145
FMO2-HF: Total energy	-34722.239067
FMO2-MP2: Total energy	-34826.168231

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-0.059	1.18	0.005	-0.48	-0.764	0.001

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.000

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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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	6	VAL	0	0.046	0.039	3.573	1.295	2.387	0.006	-0.426	-0.672	0.001
4	A	7	ASN	0	-0.001	-0.006	5.634	0.255	0.255	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.032	0.008	9.303	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.005	-0.001	11.638	0.067	0.067	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.017	0.016	14.318	0.044	0.044	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.017	0.002	15.518	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.068	0.009	16.968	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.047	-0.005	19.405	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.087	0.031	20.902	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.915	0.976	14.730	0.390	0.390	0.000	0.000	0.000	0.000
13	A	16	PHE	0	-0.029	-0.025	14.232	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.015	0.011	18.651	0.010	0.010	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.904	-0.962	21.960	-0.140	-0.140	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.037	-0.014	16.041	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.009	0.001	20.344	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.901	0.951	21.570	0.096	0.096	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.009	0.008	20.930	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.021	-0.021	20.820	0.008	0.008	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.011	0.016	22.938	0.010	0.010	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.013	-0.007	25.956	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.805	-0.892	24.940	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.011	-0.001	25.627	0.007	0.007	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.027	0.008	27.347	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.906	0.948	30.614	0.063	0.063	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.807	0.892	26.028	0.104	0.104	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.047	-0.027	28.160	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.077	-0.023	31.502	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.017	-0.005	32.821	0.005	0.005	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.048	-0.017	32.050	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.030	0.035	28.015	0.004	0.004	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.964	-1.004	30.988	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	37	PHE	0	-0.005	-0.028	27.260	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.036	0.013	26.284	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.897	-0.946	23.591	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.024	-0.020	18.791	0.013	0.013	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.023	0.014	19.870	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.066	-0.054	13.680	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.009	0.017	12.735	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.880	0.943	8.435	-0.403	-0.403	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.888	-0.953	6.189	-1.864	-1.864	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.103	0.070	3.847	-0.567	-0.521	0.000	-0.048	0.002	0.000
44	A	47	VAL	0	0.071	0.035	4.737	0.561	0.662	-0.001	-0.006	-0.094	0.000
45	A	48	VAL	0	-0.050	-0.015	6.721	0.056	0.056	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.013	0.005	9.349	0.042	0.042	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.002	0.002	12.060	0.063	0.063	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.018	0.001	8.822	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.071	-0.018	9.207	0.222	0.222	0.000	0.000	0.000	0.000
50	A	53	TYR	0	0.042	0.016	9.451	-0.160	-0.160	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.062	-0.059	7.040	0.239	0.239	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.013	0.004	12.462	0.022	0.022	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.073	-0.027	15.674	0.043	0.043	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.034	0.017	17.858	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.038	-0.026	21.049	0.013	0.013	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.044	0.025	24.803	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.021	-0.025	27.880	0.007	0.007	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.853	-0.908	31.537	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.847	-0.928	34.470	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.032	0.027	37.446	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.011	0.009	35.175	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.772	0.873	35.043	0.012	0.012	0.000	0.000	0.000	0.000
63	A	66	LYS	1	1.005	1.004	29.185	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.945	0.968	27.275	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.005	0.009	22.065	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	69	TYR	0	0.068	0.034	22.418	0.009	0.009	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.876	0.940	14.146	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.026	0.019	17.308	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.806	0.905	12.868	0.079	0.079	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.005	-0.005	14.488	0.034	0.034	0.000	0.000	0.000	0.000
71	A	74	TRP	0	-0.007	-0.011	13.296	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.012	-0.011	13.707	0.060	0.060	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.831	0.896	14.413	0.189	0.189	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.717	-0.871	14.825	-0.378	-0.378	0.000	0.000	0.000	0.000
75	A	78	TRP	0	-0.035	-0.003	15.643	0.034	0.034	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.808	-0.904	19.735	-0.212	-0.212	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.864	-0.915	21.217	-0.160	-0.160	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.002	0.027	18.816	0.010	0.010	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.862	0.910	18.736	0.151	0.151	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.946	0.972	18.551	0.193	0.193	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.026	0.020	18.332	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.046	-0.025	15.731	0.015	0.015	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.844	-0.920	17.461	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.035	0.009	18.742	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.952	0.985	19.149	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.006	0.019	21.955	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.024	-0.019	20.640	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)