FMO DATABASE

FMODB ID: R91Y8

Calculation Name: 5LHX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LHX

Chain ID: A

ChEMBL ID:

UniProt ID: O97143

Base Structure: X-ray

Registration Date: 2023-06-21

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-538891.354108
FMO2-HF: Nuclear repulsion	506856.554928
FMO2-HF: Total energy	-32034.79918
FMO2-MP2: Total energy	-32130.071681

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:658:ASN)

Summations of interaction energy for fragment #1(A:658:ASN)

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.
-16.619	-18.633	21.157	-7.399	-11.744	-0.047

Interaction energy analysis for fragmet #1(A:658:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.001

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	660	PRO	0	-0.044	-0.031	3.840	-4.577	-2.335	-0.014	-1.044	-1.184	0.007
4	A	661	ILE	0	0.013	0.016	5.886	1.047	1.047	0.000	0.000	0.000	0.000
5	A	662	LYS	1	0.881	0.955	8.518	2.096	2.096	0.000	0.000	0.000	0.000
6	A	663	ARG	1	0.951	0.956	6.110	1.724	1.724	0.000	0.000	0.000	0.000
7	A	664	ILE	0	-0.014	0.009	11.272	0.205	0.205	0.000	0.000	0.000	0.000
8	A	665	ASN	0	0.037	0.016	14.149	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	666	VAL	0	-0.014	-0.014	15.892	0.007	0.007	0.000	0.000	0.000	0.000
10	A	667	PRO	0	0.010	-0.007	18.411	0.030	0.030	0.000	0.000	0.000	0.000
11	A	668	GLU	-1	-0.914	-0.954	21.661	-0.351	-0.351	0.000	0.000	0.000	0.000
12	A	669	ILE	0	-0.047	-0.007	17.559	0.008	0.008	0.000	0.000	0.000	0.000
13	A	670	GLY	0	0.039	-0.003	16.096	0.036	0.036	0.000	0.000	0.000	0.000
14	A	671	ILE	0	-0.041	0.003	11.188	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	672	ALA	0	0.016	0.014	11.456	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	673	THR	0	-0.009	-0.017	5.817	0.087	0.087	0.000	0.000	0.000	0.000
17	A	674	GLU	-1	-0.912	-0.943	7.483	-2.751	-2.751	0.000	0.000	0.000	0.000
18	A	675	LEU	0	-0.001	-0.014	2.123	-1.791	-1.174	3.923	-1.349	-3.192	-0.003
19	A	676	SER	0	0.029	0.014	1.878	-7.644	-12.323	10.525	-2.624	-3.221	-0.024
20	A	677	HIS	0	0.015	0.017	2.150	-9.685	-9.981	6.724	-2.376	-4.052	-0.027
21	A	678	GLY	0	0.052	0.028	4.186	2.334	2.436	-0.001	-0.006	-0.095	0.000
22	A	679	VAL	0	-0.041	-0.010	5.057	1.307	1.307	0.000	0.000	0.000	0.000
23	A	680	VAL	0	0.000	0.010	6.608	-0.623	-0.623	0.000	0.000	0.000	0.000
24	A	681	GLN	0	-0.028	-0.025	5.494	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	682	VAL	0	-0.013	-0.012	9.063	-0.120	-0.120	0.000	0.000	0.000	0.000
26	A	683	GLN	0	0.000	0.010	10.513	0.138	0.138	0.000	0.000	0.000	0.000
27	A	684	PHE	0	0.005	-0.019	12.489	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	685	TYR	0	0.044	0.012	16.263	0.029	0.029	0.000	0.000	0.000	0.000
29	A	686	ASP	-1	-0.821	-0.896	18.771	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	687	GLY	0	0.008	0.001	15.620	0.049	0.049	0.000	0.000	0.000	0.000
31	A	688	SER	0	-0.048	-0.020	14.727	0.036	0.036	0.000	0.000	0.000	0.000
32	A	689	VAL	0	-0.029	-0.011	9.201	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	690	VAL	0	-0.022	0.002	12.432	0.114	0.114	0.000	0.000	0.000	0.000
34	A	691	SER	0	-0.014	-0.007	8.761	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	692	VAL	0	0.024	0.008	10.512	0.220	0.220	0.000	0.000	0.000	0.000
36	A	693	ILE	0	0.021	0.011	9.046	-0.529	-0.529	0.000	0.000	0.000	0.000
37	A	694	PRO	0	0.006	0.003	8.320	0.309	0.309	0.000	0.000	0.000	0.000
38	A	695	SER	0	0.043	0.007	11.355	0.120	0.120	0.000	0.000	0.000	0.000
39	A	696	MET	0	-0.001	-0.006	12.298	0.141	0.141	0.000	0.000	0.000	0.000
40	A	697	GLN	0	-0.093	-0.053	6.614	0.146	0.146	0.000	0.000	0.000	0.000
41	A	698	GLY	0	0.029	0.022	11.662	0.123	0.123	0.000	0.000	0.000	0.000
42	A	699	GLY	0	-0.060	-0.019	13.305	0.104	0.104	0.000	0.000	0.000	0.000
43	A	700	GLY	0	0.040	0.027	14.303	0.054	0.054	0.000	0.000	0.000	0.000
44	A	701	ILE	0	-0.037	-0.024	14.000	-0.183	-0.183	0.000	0.000	0.000	0.000
45	A	702	THR	0	0.013	0.013	11.461	0.087	0.087	0.000	0.000	0.000	0.000
46	A	703	TYR	0	0.007	0.003	13.054	-0.121	-0.121	0.000	0.000	0.000	0.000
47	A	704	THR	0	0.032	0.024	12.438	0.133	0.133	0.000	0.000	0.000	0.000
48	A	705	GLN	0	0.003	-0.001	14.950	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	706	PRO	0	0.042	0.020	17.162	0.036	0.036	0.000	0.000	0.000	0.000
50	A	707	ASN	0	-0.029	-0.011	18.701	0.024	0.024	0.000	0.000	0.000	0.000
51	A	708	GLY	0	0.034	0.016	16.214	0.031	0.031	0.000	0.000	0.000	0.000
52	A	709	THR	0	-0.034	-0.005	16.484	0.066	0.066	0.000	0.000	0.000	0.000
53	A	710	SER	0	-0.008	-0.025	13.732	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	711	THR	0	-0.020	-0.009	16.230	0.035	0.035	0.000	0.000	0.000	0.000
55	A	712	HIS	0	-0.051	-0.025	13.723	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	713	PHE	0	0.000	-0.002	16.669	0.029	0.029	0.000	0.000	0.000	0.000
57	A	714	GLY	0	0.054	0.017	17.873	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	715	LYS	1	0.928	0.938	19.451	0.286	0.286	0.000	0.000	0.000	0.000
59	A	716	GLY	0	-0.040	-0.020	21.891	0.030	0.030	0.000	0.000	0.000	0.000
60	A	717	ASP	-1	-0.804	-0.876	21.718	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	718	ASP	-1	-0.928	-0.954	24.005	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	719	LEU	0	-0.060	-0.037	20.494	0.005	0.005	0.000	0.000	0.000	0.000
63	A	720	PRO	0	0.022	0.018	22.964	0.001	0.001	0.000	0.000	0.000	0.000
64	A	721	PHE	0	0.039	0.027	24.206	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	722	PRO	0	-0.009	-0.016	21.593	0.023	0.023	0.000	0.000	0.000	0.000
66	A	723	VAL	0	0.031	0.002	18.947	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	724	ARG	1	0.967	0.985	20.884	0.225	0.225	0.000	0.000	0.000	0.000
68	A	725	ASP	-1	-0.912	-0.963	22.848	-0.371	-0.371	0.000	0.000	0.000	0.000
69	A	726	ARG	1	0.807	0.903	18.561	0.287	0.287	0.000	0.000	0.000	0.000
70	A	727	VAL	0	0.011	-0.006	17.221	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	728	GLY	0	0.002	0.009	19.024	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	729	GLN	0	-0.016	-0.009	19.612	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	730	ILE	0	-0.027	-0.005	14.283	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	731	PRO	0	0.037	0.017	16.875	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	732	ASN	0	0.033	0.006	18.793	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	733	ILE	0	-0.014	0.000	14.528	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	734	GLN	0	0.008	-0.001	13.182	0.024	0.024	0.000	0.000	0.000	0.000
78	A	735	LEU	0	0.000	0.002	15.477	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	736	LYS	1	0.966	0.979	17.824	0.670	0.670	0.000	0.000	0.000	0.000
80	A	737	LEU	0	0.021	0.010	11.346	0.010	0.010	0.000	0.000	0.000	0.000
81	A	738	LYS	1	0.921	0.957	13.949	1.373	1.373	0.000	0.000	0.000	0.000
82	A	739	THR	0	-0.066	-0.025	15.914	0.044	0.044	0.000	0.000	0.000	0.000
83	A	740	ALA	0	-0.013	0.014	15.217	0.078	0.078	0.000	0.000	0.000	0.000
84	A	741	PRO	0	-0.013	-0.010	17.368	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	742	LEU	0	0.001	0.002	14.971	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	743	LEU	0	-0.027	-0.010	10.032	0.052	0.052	0.000	0.000	0.000	0.000
87	A	744	GLY	0	0.007	0.012	14.302	0.110	0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:658:ASN)