FMO DATABASE

FMODB ID: QY8NY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-539029.481946
FMO2-HF: Nuclear repulsion	506994.354228
FMO2-HF: Total energy	-32035.127718
FMO2-MP2: Total energy	-32130.366735

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.
-16.621	-14.517	15.877	-6.871	-11.11	-0.037

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 : 0.029 / q_NPA : 0.013

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	-0.029	-0.021	3.840	-4.387	-2.017	-0.011	-1.210	-1.149	0.008
4	A	661	ILE	0	0.009	0.007	6.212	1.019	1.019	0.000	0.000	0.000	0.000
5	A	662	LYS	1	0.830	0.923	8.866	1.383	1.383	0.000	0.000	0.000	0.000
6	A	663	ARG	1	0.935	0.945	6.191	1.620	1.620	0.000	0.000	0.000	0.000
7	A	664	ILE	0	-0.008	0.011	11.407	0.199	0.199	0.000	0.000	0.000	0.000
8	A	665	ASN	0	0.028	0.013	14.234	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	666	VAL	0	-0.009	-0.012	15.831	0.018	0.018	0.000	0.000	0.000	0.000
10	A	667	PRO	0	0.011	-0.007	18.439	0.017	0.017	0.000	0.000	0.000	0.000
11	A	668	GLU	-1	-0.916	-0.956	21.714	-0.325	-0.325	0.000	0.000	0.000	0.000
12	A	669	ILE	0	-0.049	-0.011	17.584	0.001	0.001	0.000	0.000	0.000	0.000
13	A	670	GLY	0	0.036	0.000	16.100	0.019	0.019	0.000	0.000	0.000	0.000
14	A	671	ILE	0	-0.040	0.002	11.429	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	672	ALA	0	0.020	0.017	11.405	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	673	THR	0	-0.005	-0.005	5.809	0.153	0.153	0.000	0.000	0.000	0.000
17	A	674	GLU	-1	-0.857	-0.922	7.789	-2.058	-2.058	0.000	0.000	0.000	0.000
18	A	675	LEU	0	0.009	-0.005	2.222	-1.656	-0.470	2.708	-1.171	-2.723	-0.002
19	A	676	SER	0	0.013	0.008	2.217	-6.041	-5.574	3.104	-1.285	-2.286	-0.012
20	A	677	HIS	0	0.040	0.034	1.983	-10.042	-12.111	10.077	-3.199	-4.810	-0.031
21	A	678	GLY	0	0.038	0.019	4.135	1.708	1.811	0.000	-0.005	-0.098	0.000
22	A	679	VAL	0	-0.035	-0.006	4.955	1.084	1.084	0.000	0.000	0.000	0.000
23	A	680	VAL	0	-0.003	0.008	6.611	-0.381	-0.381	0.000	0.000	0.000	0.000
24	A	681	GLN	0	-0.019	-0.017	4.909	-0.448	-0.401	-0.001	-0.001	-0.044	0.000
25	A	682	VAL	0	-0.015	-0.014	8.845	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	683	GLN	0	0.008	0.014	10.716	0.052	0.052	0.000	0.000	0.000	0.000
27	A	684	PHE	0	0.016	-0.017	12.454	0.015	0.015	0.000	0.000	0.000	0.000
28	A	685	TYR	0	0.061	0.021	16.220	0.023	0.023	0.000	0.000	0.000	0.000
29	A	686	ASP	-1	-0.802	-0.850	18.759	-0.314	-0.314	0.000	0.000	0.000	0.000
30	A	687	GLY	0	0.008	0.002	15.647	0.045	0.045	0.000	0.000	0.000	0.000
31	A	688	SER	0	-0.066	-0.051	14.692	0.018	0.018	0.000	0.000	0.000	0.000
32	A	689	VAL	0	-0.044	-0.019	9.012	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	690	VAL	0	-0.016	0.010	12.246	0.101	0.101	0.000	0.000	0.000	0.000
34	A	691	SER	0	-0.013	-0.011	8.501	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	692	VAL	0	0.026	0.008	10.315	0.234	0.234	0.000	0.000	0.000	0.000
36	A	693	ILE	0	0.012	0.006	8.745	-0.551	-0.551	0.000	0.000	0.000	0.000
37	A	694	PRO	0	0.022	0.010	8.104	0.361	0.361	0.000	0.000	0.000	0.000
38	A	695	SER	0	0.046	0.008	11.104	0.076	0.076	0.000	0.000	0.000	0.000
39	A	696	MET	0	-0.009	-0.008	11.924	0.122	0.122	0.000	0.000	0.000	0.000
40	A	697	GLN	0	-0.095	-0.060	6.667	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	698	GLY	0	0.029	0.021	11.213	0.062	0.062	0.000	0.000	0.000	0.000
42	A	699	GLY	0	-0.057	-0.017	12.892	0.127	0.127	0.000	0.000	0.000	0.000
43	A	700	GLY	0	0.041	0.026	13.894	0.017	0.017	0.000	0.000	0.000	0.000
44	A	701	ILE	0	-0.041	-0.028	13.898	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	702	THR	0	0.008	0.014	11.319	0.104	0.104	0.000	0.000	0.000	0.000
46	A	703	TYR	0	0.010	0.003	12.718	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	704	THR	0	0.030	0.016	11.898	0.083	0.083	0.000	0.000	0.000	0.000
48	A	705	GLN	0	0.009	0.000	14.733	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	706	PRO	0	0.035	0.019	17.043	0.028	0.028	0.000	0.000	0.000	0.000
50	A	707	ASN	0	-0.017	0.002	18.660	0.014	0.014	0.000	0.000	0.000	0.000
51	A	708	GLY	0	0.032	0.018	16.168	0.034	0.034	0.000	0.000	0.000	0.000
52	A	709	THR	0	-0.038	-0.018	16.477	0.051	0.051	0.000	0.000	0.000	0.000
53	A	710	SER	0	-0.012	-0.022	13.586	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	711	THR	0	-0.031	-0.014	15.964	0.046	0.046	0.000	0.000	0.000	0.000
55	A	712	HIS	0	-0.054	-0.032	13.700	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	713	PHE	0	0.007	0.000	16.681	0.052	0.052	0.000	0.000	0.000	0.000
57	A	714	GLY	0	0.065	0.018	17.800	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	715	LYS	1	0.931	0.938	19.236	0.359	0.359	0.000	0.000	0.000	0.000
59	A	716	GLY	0	-0.037	-0.018	21.502	0.027	0.027	0.000	0.000	0.000	0.000
60	A	717	ASP	-1	-0.816	-0.876	21.761	-0.262	-0.262	0.000	0.000	0.000	0.000
61	A	718	ASP	-1	-0.928	-0.955	23.904	-0.289	-0.289	0.000	0.000	0.000	0.000
62	A	719	LEU	0	-0.057	-0.035	20.423	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	720	PRO	0	0.022	0.016	22.674	0.012	0.012	0.000	0.000	0.000	0.000
64	A	721	PHE	0	0.034	0.024	23.908	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	722	PRO	0	-0.006	-0.012	21.383	0.020	0.020	0.000	0.000	0.000	0.000
66	A	723	VAL	0	0.028	0.003	18.608	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	724	ARG	1	0.961	0.982	20.593	0.267	0.267	0.000	0.000	0.000	0.000
68	A	725	ASP	-1	-0.925	-0.966	22.668	-0.400	-0.400	0.000	0.000	0.000	0.000
69	A	726	ARG	1	0.812	0.891	18.354	0.361	0.361	0.000	0.000	0.000	0.000
70	A	727	VAL	0	0.010	-0.010	17.100	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	728	GLY	0	0.003	0.010	18.904	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	729	GLN	0	-0.004	-0.002	19.370	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	730	ILE	0	-0.035	-0.012	14.077	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	731	PRO	0	0.041	0.022	16.909	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	732	ASN	0	0.015	0.000	18.881	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	733	ILE	0	-0.009	-0.004	14.578	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	734	GLN	0	0.007	0.000	12.738	0.050	0.050	0.000	0.000	0.000	0.000
78	A	735	LEU	0	-0.003	0.003	15.675	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	736	LYS	1	0.968	0.985	17.891	0.610	0.610	0.000	0.000	0.000	0.000
80	A	737	LEU	0	0.011	0.005	11.424	0.024	0.024	0.000	0.000	0.000	0.000
81	A	738	LYS	1	0.881	0.946	12.330	1.499	1.499	0.000	0.000	0.000	0.000
82	A	739	THR	0	-0.006	-0.002	16.287	0.039	0.039	0.000	0.000	0.000	0.000
83	A	740	ALA	0	-0.052	-0.006	15.365	0.065	0.065	0.000	0.000	0.000	0.000
84	A	741	PRO	0	0.000	-0.009	17.479	0.009	0.009	0.000	0.000	0.000	0.000
85	A	742	LEU	0	0.001	0.003	15.135	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	743	LEU	0	-0.027	-0.010	10.280	0.016	0.016	0.000	0.000	0.000	0.000
87	A	744	GLY	0	0.014	0.015	14.538	0.102	0.102	0.000	0.000	0.000	0.000

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