FMO DATABASE

FMODB ID: 22QJR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-362464.889063
FMO2-HF: Nuclear repulsion	333424.384151
FMO2-HF: Total energy	-29040.504912
FMO2-MP2: Total energy	-29123.010058

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.
-108.02	-105.441	21.761	-11.975	-12.364	0.111

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 : -0.850 / q_NPA : -0.947

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	-0.013	0.008	2.460	-24.151	-18.113	1.908	-3.662	-4.284	0.029
4	A	34	ASP	-1	-0.787	-0.882	2.907	34.027	35.605	1.581	-1.171	-1.988	0.010
5	A	35	LEU	0	0.032	0.014	1.692	-31.836	-38.056	18.221	-6.777	-5.224	0.065
6	A	36	PHE	0	-0.004	0.003	3.210	-16.140	-15.019	0.052	-0.361	-0.811	0.007
7	A	37	ASN	0	0.003	-0.019	4.991	-8.692	-8.630	-0.001	-0.004	-0.057	0.000
8	A	38	LYS	1	0.796	0.891	5.710	-50.069	-50.069	0.000	0.000	0.000	0.000
9	A	39	LEU	0	0.019	-0.005	6.872	-4.371	-4.371	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.041	0.049	8.984	-3.275	-3.275	0.000	0.000	0.000	0.000
11	A	41	VAL	0	-0.005	-0.006	10.795	-2.698	-2.698	0.000	0.000	0.000	0.000
12	A	42	PHE	0	0.006	-0.009	11.981	-1.904	-1.904	0.000	0.000	0.000	0.000
13	A	43	GLN	0	-0.003	-0.012	12.908	-0.556	-0.556	0.000	0.000	0.000	0.000
14	A	44	ALA	0	0.014	0.007	14.722	-1.506	-1.506	0.000	0.000	0.000	0.000
15	A	45	ALA	0	-0.008	0.000	16.580	-1.229	-1.229	0.000	0.000	0.000	0.000
16	A	46	ILE	0	0.006	0.003	17.380	-1.097	-1.097	0.000	0.000	0.000	0.000
17	A	47	LEU	0	-0.001	0.001	17.566	-0.900	-0.900	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.044	-0.023	19.498	-0.996	-0.996	0.000	0.000	0.000	0.000
19	A	49	PHE	0	0.011	0.000	22.260	-0.689	-0.689	0.000	0.000	0.000	0.000
20	A	50	ALA	0	-0.002	-0.006	23.195	-0.587	-0.587	0.000	0.000	0.000	0.000
21	A	51	TYR	0	-0.002	0.001	24.551	-0.676	-0.676	0.000	0.000	0.000	0.000
22	A	52	MET	0	-0.002	0.006	26.766	-0.350	-0.350	0.000	0.000	0.000	0.000
23	A	53	TYR	0	-0.016	-0.006	27.894	-0.425	-0.425	0.000	0.000	0.000	0.000
24	A	54	GLN	0	-0.081	-0.058	29.051	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	55	ALA	0	-0.003	0.001	30.876	-0.286	-0.286	0.000	0.000	0.000	0.000
26	A	56	GLN	0	-0.080	-0.035	32.087	-0.519	-0.519	0.000	0.000	0.000	0.000
27	A	57	SER	0	0.003	-0.019	33.109	-0.218	-0.218	0.000	0.000	0.000	0.000
28	A	58	ASP	-1	-0.957	-0.949	34.960	8.984	8.984	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.040	-0.003	37.238	-0.269	-0.269	0.000	0.000	0.000	0.000
30	A	148	ASN	0	0.044	0.005	53.651	0.036	0.036	0.000	0.000	0.000	0.000
31	A	149	LEU	0	0.046	0.035	52.883	0.123	0.123	0.000	0.000	0.000	0.000
32	A	150	THR	0	0.035	0.002	52.445	0.091	0.091	0.000	0.000	0.000	0.000
33	A	151	THR	0	-0.001	0.008	49.607	0.056	0.056	0.000	0.000	0.000	0.000
34	A	152	THR	0	0.029	0.009	48.515	0.149	0.149	0.000	0.000	0.000	0.000
35	A	153	VAL	0	0.001	0.003	47.599	0.140	0.140	0.000	0.000	0.000	0.000
36	A	154	ASN	0	-0.017	-0.011	47.465	0.117	0.117	0.000	0.000	0.000	0.000
37	A	155	ASN	0	-0.026	-0.022	44.473	0.019	0.019	0.000	0.000	0.000	0.000
38	A	156	SER	0	0.073	0.044	42.949	0.128	0.128	0.000	0.000	0.000	0.000
39	A	157	GLN	0	-0.040	-0.005	42.269	0.072	0.072	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.011	-0.024	41.457	0.161	0.161	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.869	-0.929	38.550	7.990	7.990	0.000	0.000	0.000	0.000
42	A	160	ILE	0	-0.007	-0.006	37.420	0.297	0.297	0.000	0.000	0.000	0.000
43	A	161	GLN	0	0.005	-0.002	37.548	0.376	0.376	0.000	0.000	0.000	0.000
44	A	162	GLN	0	0.002	0.009	32.351	0.105	0.105	0.000	0.000	0.000	0.000
45	A	163	MET	0	0.004	0.005	33.164	0.305	0.305	0.000	0.000	0.000	0.000
46	A	164	SER	0	-0.011	0.011	32.552	0.426	0.426	0.000	0.000	0.000	0.000
47	A	165	ASN	0	-0.025	-0.030	32.201	0.418	0.418	0.000	0.000	0.000	0.000
48	A	166	THR	0	-0.029	-0.020	28.283	0.402	0.402	0.000	0.000	0.000	0.000
49	A	167	LEU	0	0.042	0.028	27.874	0.544	0.544	0.000	0.000	0.000	0.000
50	A	168	ASN	0	0.004	0.011	27.768	0.522	0.522	0.000	0.000	0.000	0.000
51	A	169	LEU	0	0.009	0.000	25.007	0.408	0.408	0.000	0.000	0.000	0.000
52	A	170	LEU	0	-0.006	-0.005	22.624	0.696	0.696	0.000	0.000	0.000	0.000
53	A	171	THR	0	-0.041	-0.040	23.045	0.706	0.706	0.000	0.000	0.000	0.000
54	A	172	SER	0	-0.005	0.008	23.278	0.261	0.261	0.000	0.000	0.000	0.000
55	A	173	ALA	0	0.028	0.020	19.649	0.612	0.612	0.000	0.000	0.000	0.000
56	A	174	ARG	1	0.896	0.947	18.715	-12.892	-12.892	0.000	0.000	0.000	0.000
57	A	175	SER	0	-0.019	-0.027	19.020	0.600	0.600	0.000	0.000	0.000	0.000
58	A	176	ASP	-1	-0.869	-0.924	17.514	16.487	16.487	0.000	0.000	0.000	0.000
59	A	177	MET	0	-0.028	-0.018	11.708	1.414	1.414	0.000	0.000	0.000	0.000
60	A	178	GLN	0	0.009	0.016	14.518	0.777	0.777	0.000	0.000	0.000	0.000
61	A	179	SER	0	0.011	0.009	16.360	0.319	0.319	0.000	0.000	0.000	0.000
62	A	180	LEU	0	-0.030	0.001	10.004	0.658	0.658	0.000	0.000	0.000	0.000
63	A	181	GLN	0	0.017	0.013	11.997	0.332	0.332	0.000	0.000	0.000	0.000
64	A	182	TYR	0	0.000	0.004	13.044	0.726	0.726	0.000	0.000	0.000	0.000
65	A	183	ARG	1	0.970	0.965	14.609	-18.825	-18.825	0.000	0.000	0.000	0.000
66	A	184	THR	0	-0.045	-0.023	8.157	1.088	1.088	0.000	0.000	0.000	0.000
67	A	185	ILE	0	0.013	-0.003	11.326	0.431	0.431	0.000	0.000	0.000	0.000
68	A	186	SER	0	-0.041	-0.005	12.495	-0.976	-0.976	0.000	0.000	0.000	0.000
69	A	187	GLY	0	0.019	0.002	13.205	-0.786	-0.786	0.000	0.000	0.000	0.000
70	A	188	ILE	0	-0.075	-0.036	7.693	0.232	0.232	0.000	0.000	0.000	0.000
71	A	189	SER	0	-0.051	-0.034	11.830	-1.035	-1.035	0.000	0.000	0.000	0.000
72	A	190	LEU	0	-0.048	0.000	15.380	-1.157	-1.157	0.000	0.000	0.000	0.000

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