FMO DATABASE

FMODB ID: 7G72K

Calculation Name: 1XOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q47184

Base Structure: X-ray

Registration Date: 2023-06-20

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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362785.070113
FMO2-HF: Nuclear repulsion	333745.161092
FMO2-HF: Total energy	-29039.909021
FMO2-MP2: Total energy	-29122.53155

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:31:ASP)

Summations of interaction energy for fragment #1(A:31:ASP)

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.
-97.223	-121.619	56.898	-17.643	-14.858	0.146

Interaction energy analysis for fragmet #1(A:31:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.819 / q_NPA : -0.932

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	33	ILE	0	-0.019	0.006	2.661	-22.870	-16.136	1.025	-3.812	-3.947	0.030
4	A	34	ASP	-1	-0.824	-0.914	3.109	39.214	41.434	1.195	-1.546	-1.869	0.012
5	A	35	LEU	0	-0.002	-0.009	1.526	-17.717	-49.801	54.598	-14.951	-7.562	0.087
6	A	36	PHE	0	0.000	0.008	2.997	-18.473	-19.796	0.081	2.671	-1.430	0.017
7	A	37	ASN	0	-0.020	-0.035	5.010	-10.352	-10.295	-0.001	-0.005	-0.050	0.000
8	A	38	LYS	1	0.860	0.942	5.323	-54.949	-54.949	0.000	0.000	0.000	0.000
9	A	39	LEU	0	0.005	-0.010	6.054	-4.969	-4.969	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.049	0.054	8.481	-3.585	-3.585	0.000	0.000	0.000	0.000
11	A	41	VAL	0	-0.002	-0.003	10.503	-2.931	-2.931	0.000	0.000	0.000	0.000
12	A	42	PHE	0	-0.004	-0.013	11.508	-2.055	-2.055	0.000	0.000	0.000	0.000
13	A	43	GLN	0	-0.004	-0.011	12.408	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	44	ALA	0	0.014	0.008	14.219	-1.617	-1.617	0.000	0.000	0.000	0.000
15	A	45	ALA	0	-0.005	0.001	16.085	-1.295	-1.295	0.000	0.000	0.000	0.000
16	A	46	ILE	0	0.011	0.006	17.014	-1.140	-1.140	0.000	0.000	0.000	0.000
17	A	47	LEU	0	-0.008	-0.006	17.109	-0.945	-0.945	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.038	-0.019	19.027	-1.019	-1.019	0.000	0.000	0.000	0.000
19	A	49	PHE	0	0.010	0.002	21.766	-0.703	-0.703	0.000	0.000	0.000	0.000
20	A	50	ALA	0	-0.003	-0.009	22.703	-0.606	-0.606	0.000	0.000	0.000	0.000
21	A	51	TYR	0	-0.008	-0.002	24.223	-0.456	-0.456	0.000	0.000	0.000	0.000
22	A	52	MET	0	-0.002	0.005	26.242	-0.379	-0.379	0.000	0.000	0.000	0.000
23	A	53	TYR	0	0.000	-0.002	27.400	-0.505	-0.505	0.000	0.000	0.000	0.000
24	A	54	GLN	0	0.002	-0.008	28.557	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	55	ALA	0	-0.020	-0.011	30.382	-0.294	-0.294	0.000	0.000	0.000	0.000
26	A	56	GLN	0	-0.068	-0.022	31.626	-0.524	-0.524	0.000	0.000	0.000	0.000
27	A	57	SER	0	-0.007	-0.027	32.734	-0.225	-0.225	0.000	0.000	0.000	0.000
28	A	58	ASP	-1	-1.037	-0.996	34.624	8.918	8.918	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.041	0.000	36.745	-0.280	-0.280	0.000	0.000	0.000	0.000
30	A	148	ASN	0	0.053	0.008	53.000	0.074	0.074	0.000	0.000	0.000	0.000
31	A	149	LEU	0	0.057	0.034	52.363	0.121	0.121	0.000	0.000	0.000	0.000
32	A	150	THR	0	0.035	0.002	52.005	0.094	0.094	0.000	0.000	0.000	0.000
33	A	151	THR	0	-0.014	0.006	49.029	0.061	0.061	0.000	0.000	0.000	0.000
34	A	152	THR	0	0.033	0.020	47.992	0.159	0.159	0.000	0.000	0.000	0.000
35	A	153	VAL	0	-0.009	-0.005	47.158	0.153	0.153	0.000	0.000	0.000	0.000
36	A	154	ASN	0	0.006	-0.002	47.049	0.152	0.152	0.000	0.000	0.000	0.000
37	A	155	ASN	0	-0.039	-0.034	44.016	0.057	0.057	0.000	0.000	0.000	0.000
38	A	156	SER	0	0.102	0.058	42.516	0.212	0.212	0.000	0.000	0.000	0.000
39	A	157	GLN	0	-0.003	0.008	41.852	0.121	0.121	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.022	-0.027	41.078	0.155	0.155	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.925	-0.951	38.127	8.194	8.194	0.000	0.000	0.000	0.000
42	A	160	ILE	0	-0.015	-0.008	37.004	0.309	0.309	0.000	0.000	0.000	0.000
43	A	161	GLN	0	-0.008	-0.009	37.165	0.353	0.353	0.000	0.000	0.000	0.000
44	A	162	GLN	0	-0.023	0.002	32.246	0.104	0.104	0.000	0.000	0.000	0.000
45	A	163	MET	0	-0.001	-0.013	32.742	0.317	0.317	0.000	0.000	0.000	0.000
46	A	164	SER	0	0.009	0.019	32.201	0.428	0.428	0.000	0.000	0.000	0.000
47	A	165	ASN	0	0.016	-0.003	31.781	0.334	0.334	0.000	0.000	0.000	0.000
48	A	166	THR	0	-0.032	-0.011	27.828	0.439	0.439	0.000	0.000	0.000	0.000
49	A	167	LEU	0	0.030	0.023	27.502	0.569	0.569	0.000	0.000	0.000	0.000
50	A	168	ASN	0	-0.001	0.001	27.433	0.532	0.532	0.000	0.000	0.000	0.000
51	A	169	LEU	0	0.014	0.000	24.963	0.411	0.411	0.000	0.000	0.000	0.000
52	A	170	LEU	0	-0.009	-0.005	22.311	0.715	0.715	0.000	0.000	0.000	0.000
53	A	171	THR	0	-0.040	-0.036	22.707	0.726	0.726	0.000	0.000	0.000	0.000
54	A	172	SER	0	0.001	0.009	23.131	0.257	0.257	0.000	0.000	0.000	0.000
55	A	173	ALA	0	0.030	0.020	19.278	0.624	0.624	0.000	0.000	0.000	0.000
56	A	174	ARG	1	0.884	0.941	18.432	-13.091	-13.091	0.000	0.000	0.000	0.000
57	A	175	SER	0	-0.012	-0.017	18.779	0.593	0.593	0.000	0.000	0.000	0.000
58	A	176	ASP	-1	-0.880	-0.922	17.220	16.823	16.823	0.000	0.000	0.000	0.000
59	A	177	MET	0	-0.034	-0.023	11.315	1.446	1.446	0.000	0.000	0.000	0.000
60	A	178	GLN	0	0.030	0.021	14.347	0.970	0.970	0.000	0.000	0.000	0.000
61	A	179	SER	0	0.003	0.004	16.281	0.282	0.282	0.000	0.000	0.000	0.000
62	A	180	LEU	0	-0.032	-0.005	10.277	0.645	0.645	0.000	0.000	0.000	0.000
63	A	181	GLN	0	0.035	0.016	11.846	0.170	0.170	0.000	0.000	0.000	0.000
64	A	182	TYR	0	-0.011	0.003	12.930	0.653	0.653	0.000	0.000	0.000	0.000
65	A	183	ARG	1	0.960	0.960	14.565	-19.309	-19.309	0.000	0.000	0.000	0.000
66	A	184	THR	0	-0.044	-0.018	8.021	1.157	1.157	0.000	0.000	0.000	0.000
67	A	185	ILE	0	0.017	-0.003	11.223	0.399	0.399	0.000	0.000	0.000	0.000
68	A	186	SER	0	-0.041	-0.010	12.493	-0.671	-0.671	0.000	0.000	0.000	0.000
69	A	187	GLY	0	0.040	0.011	13.178	-0.789	-0.789	0.000	0.000	0.000	0.000
70	A	188	ILE	0	-0.083	-0.037	7.957	0.223	0.223	0.000	0.000	0.000	0.000
71	A	189	SER	0	-0.070	-0.032	11.920	-0.977	-0.977	0.000	0.000	0.000	0.000
72	A	190	LEU	0	-0.038	-0.002	15.497	-1.154	-1.154	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ASP)