FMO DATABASE

FMODB ID: K9R23

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	OptAll
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	-538736.062492
FMO2-HF: Nuclear repulsion	506700.86382
FMO2-HF: Total energy	-32035.198672
FMO2-MP2: Total energy	-32130.43562

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.
-18.808	-18.754	17.741	-6.971	-10.825	-0.042

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 : 0.023 / q_NPA : 0.005

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	-0.024	-0.015	3.900	-4.631	-2.554	-0.002	-1.014	-1.061	0.006
4	A	661	ILE	0	-0.014	-0.003	5.898	1.016	1.016	0.000	0.000	0.000	0.000
5	A	662	LYS	1	0.822	0.914	8.465	1.388	1.388	0.000	0.000	0.000	0.000
6	A	663	ARG	1	0.915	0.937	6.716	1.523	1.523	0.000	0.000	0.000	0.000
7	A	664	ILE	0	-0.003	0.010	11.870	0.186	0.186	0.000	0.000	0.000	0.000
8	A	665	ASN	0	0.037	0.021	14.639	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	666	VAL	0	-0.016	-0.018	16.139	0.004	0.004	0.000	0.000	0.000	0.000
10	A	667	PRO	0	0.029	0.001	18.820	0.018	0.018	0.000	0.000	0.000	0.000
11	A	668	GLU	-1	-0.929	-0.962	22.316	-0.339	-0.339	0.000	0.000	0.000	0.000
12	A	669	ILE	0	-0.035	0.001	17.802	0.001	0.001	0.000	0.000	0.000	0.000
13	A	670	GLY	0	0.021	-0.004	16.719	0.014	0.014	0.000	0.000	0.000	0.000
14	A	671	ILE	0	-0.038	-0.003	12.063	0.011	0.011	0.000	0.000	0.000	0.000
15	A	672	ALA	0	0.026	0.019	11.827	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	673	THR	0	-0.017	-0.012	6.375	0.139	0.139	0.000	0.000	0.000	0.000
17	A	674	GLU	-1	-0.790	-0.866	7.891	-2.129	-2.129	0.000	0.000	0.000	0.000
18	A	675	LEU	0	0.013	0.008	2.271	-1.212	0.130	1.538	-0.835	-2.045	-0.001
19	A	676	SER	0	0.005	-0.003	2.052	-7.465	-8.243	5.028	-1.688	-2.562	-0.016
20	A	677	HIS	0	0.052	0.039	1.950	-10.929	-13.637	11.178	-3.429	-5.041	-0.031
21	A	678	GLY	0	0.033	0.014	4.078	1.836	1.936	0.000	-0.004	-0.096	0.000
22	A	679	VAL	0	-0.031	0.000	4.893	1.088	1.088	0.000	0.000	0.000	0.000
23	A	680	VAL	0	-0.013	-0.004	6.583	-0.492	-0.492	0.000	0.000	0.000	0.000
24	A	681	GLN	0	-0.039	-0.030	5.122	-0.474	-0.453	-0.001	-0.001	-0.020	0.000
25	A	682	VAL	0	-0.008	-0.015	9.254	0.022	0.022	0.000	0.000	0.000	0.000
26	A	683	GLN	0	0.013	0.028	11.099	0.022	0.022	0.000	0.000	0.000	0.000
27	A	684	PHE	0	0.017	-0.017	12.802	0.021	0.021	0.000	0.000	0.000	0.000
28	A	685	TYR	0	0.040	0.007	16.626	0.020	0.020	0.000	0.000	0.000	0.000
29	A	686	ASP	-1	-0.790	-0.840	19.113	-0.337	-0.337	0.000	0.000	0.000	0.000
30	A	687	GLY	0	0.014	0.006	16.033	0.044	0.044	0.000	0.000	0.000	0.000
31	A	688	SER	0	-0.066	-0.052	14.920	0.003	0.003	0.000	0.000	0.000	0.000
32	A	689	VAL	0	-0.052	-0.020	9.120	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	690	VAL	0	0.021	0.024	12.511	0.088	0.088	0.000	0.000	0.000	0.000
34	A	691	SER	0	-0.034	-0.037	8.355	-0.297	-0.297	0.000	0.000	0.000	0.000
35	A	692	VAL	0	0.020	0.021	10.240	0.219	0.219	0.000	0.000	0.000	0.000
36	A	693	ILE	0	0.016	0.005	8.964	-0.523	-0.523	0.000	0.000	0.000	0.000
37	A	694	PRO	0	0.024	0.011	8.107	0.328	0.328	0.000	0.000	0.000	0.000
38	A	695	SER	0	0.042	0.009	11.177	0.084	0.084	0.000	0.000	0.000	0.000
39	A	696	MET	0	-0.019	-0.015	11.824	0.124	0.124	0.000	0.000	0.000	0.000
40	A	697	GLN	0	-0.073	-0.046	6.634	-0.187	-0.187	0.000	0.000	0.000	0.000
41	A	698	GLY	0	0.026	0.024	11.297	0.091	0.091	0.000	0.000	0.000	0.000
42	A	699	GLY	0	-0.048	-0.016	13.207	0.107	0.107	0.000	0.000	0.000	0.000
43	A	700	GLY	0	0.025	0.019	14.314	0.036	0.036	0.000	0.000	0.000	0.000
44	A	701	ILE	0	-0.044	-0.030	14.108	-0.189	-0.189	0.000	0.000	0.000	0.000
45	A	702	THR	0	0.029	0.022	11.132	0.123	0.123	0.000	0.000	0.000	0.000
46	A	703	TYR	0	-0.002	-0.013	12.874	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	704	THR	0	0.028	0.024	11.877	0.101	0.101	0.000	0.000	0.000	0.000
48	A	705	GLN	0	0.027	0.010	14.627	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	706	PRO	0	0.009	0.002	17.065	0.026	0.026	0.000	0.000	0.000	0.000
50	A	707	ASN	0	-0.008	0.013	18.662	0.017	0.017	0.000	0.000	0.000	0.000
51	A	708	GLY	0	0.036	0.025	16.136	0.035	0.035	0.000	0.000	0.000	0.000
52	A	709	THR	0	-0.029	-0.027	16.358	0.045	0.045	0.000	0.000	0.000	0.000
53	A	710	SER	0	-0.016	-0.018	13.388	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	711	THR	0	-0.050	-0.029	15.653	0.043	0.043	0.000	0.000	0.000	0.000
55	A	712	HIS	0	-0.041	-0.034	13.708	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	713	PHE	0	0.012	0.011	16.757	0.056	0.056	0.000	0.000	0.000	0.000
57	A	714	GLY	0	0.083	0.036	18.016	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	715	LYS	1	0.911	0.942	19.304	0.343	0.343	0.000	0.000	0.000	0.000
59	A	716	GLY	0	-0.035	-0.038	21.627	0.031	0.031	0.000	0.000	0.000	0.000
60	A	717	ASP	-1	-0.849	-0.891	21.803	-0.258	-0.258	0.000	0.000	0.000	0.000
61	A	718	ASP	-1	-0.909	-0.949	23.668	-0.289	-0.289	0.000	0.000	0.000	0.000
62	A	719	LEU	0	-0.042	-0.022	20.352	0.003	0.003	0.000	0.000	0.000	0.000
63	A	720	PRO	0	0.033	0.025	22.369	0.013	0.013	0.000	0.000	0.000	0.000
64	A	721	PHE	0	0.023	0.016	23.852	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	722	PRO	0	0.001	-0.008	21.221	0.018	0.018	0.000	0.000	0.000	0.000
66	A	723	VAL	0	0.004	-0.006	18.420	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	724	ARG	1	0.973	0.983	20.445	0.272	0.272	0.000	0.000	0.000	0.000
68	A	725	ASP	-1	-0.894	-0.937	22.775	-0.427	-0.427	0.000	0.000	0.000	0.000
69	A	726	ARG	1	0.805	0.879	18.321	0.379	0.379	0.000	0.000	0.000	0.000
70	A	727	VAL	0	0.008	0.001	17.285	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	728	GLY	0	0.006	0.008	18.975	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	729	GLN	0	-0.034	-0.027	19.527	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	730	ILE	0	-0.038	-0.011	14.140	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	731	PRO	0	0.046	0.023	16.881	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	732	ASN	0	0.014	0.001	18.675	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	733	ILE	0	-0.008	-0.002	14.789	0.012	0.012	0.000	0.000	0.000	0.000
77	A	734	GLN	0	0.009	0.003	12.393	0.063	0.063	0.000	0.000	0.000	0.000
78	A	735	LEU	0	-0.005	0.007	15.457	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	736	LYS	1	0.979	0.991	18.199	0.594	0.594	0.000	0.000	0.000	0.000
80	A	737	LEU	0	0.015	0.006	11.564	0.036	0.036	0.000	0.000	0.000	0.000
81	A	738	LYS	1	0.814	0.892	11.805	1.654	1.654	0.000	0.000	0.000	0.000
82	A	739	THR	0	-0.024	-0.018	15.943	0.060	0.060	0.000	0.000	0.000	0.000
83	A	740	ALA	0	-0.036	0.003	15.849	0.072	0.072	0.000	0.000	0.000	0.000
84	A	741	PRO	0	0.015	-0.004	17.830	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	742	LEU	0	0.029	0.019	14.500	-0.113	-0.113	0.000	0.000	0.000	0.000
86	A	743	LEU	0	-0.022	-0.005	10.197	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	744	GLY	0	-0.012	0.001	14.532	0.097	0.097	0.000	0.000	0.000	0.000

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