FMO DATABASE

FMODB ID: 72L2K

Calculation Name: 1LE8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LE8

Chain ID: B

ChEMBL ID:

UniProt ID: P0CY10

Base Structure: X-ray

Registration Date: 2023-09-20

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-434717.436783
FMO2-HF: Nuclear repulsion	405304.06736
FMO2-HF: Total energy	-29413.369422
FMO2-MP2: Total energy	-29500.859724

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(B:132:ARG)

Summations of interaction energy for fragment #1(B:132:ARG)

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.
83.358	85.519	4.513	-2.581	-4.092	-0.006

Interaction energy analysis for fragmet #1(B:132:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.994

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	B	134	HIS	0	0.016	0.008	2.610	-1.520	0.537	4.514	-2.570	-4.000	-0.006
4	B	135	ARG	1	0.957	0.965	4.732	27.066	27.170	-0.001	-0.011	-0.092	0.000
5	B	136	PHE	0	0.031	0.032	8.390	-0.537	-0.537	0.000	0.000	0.000	0.000
6	B	137	THR	0	0.058	0.025	11.352	0.582	0.582	0.000	0.000	0.000	0.000
7	B	138	LYS	1	1.013	0.983	14.466	15.979	15.979	0.000	0.000	0.000	0.000
8	B	139	GLU	-1	-0.774	-0.869	16.583	-12.273	-12.273	0.000	0.000	0.000	0.000
9	B	140	ASN	0	0.033	0.014	14.814	0.987	0.987	0.000	0.000	0.000	0.000
10	B	141	VAL	0	-0.034	-0.005	13.979	0.345	0.345	0.000	0.000	0.000	0.000
11	B	142	ARG	1	0.900	0.939	16.780	13.230	13.230	0.000	0.000	0.000	0.000
12	B	143	ILE	0	0.011	0.017	20.039	0.553	0.553	0.000	0.000	0.000	0.000
13	B	144	LEU	0	-0.063	-0.053	14.996	0.297	0.297	0.000	0.000	0.000	0.000
14	B	145	GLU	-1	-0.823	-0.899	19.115	-12.853	-12.853	0.000	0.000	0.000	0.000
15	B	146	SER	0	0.017	0.023	20.901	0.615	0.615	0.000	0.000	0.000	0.000
16	B	147	TRP	0	-0.016	-0.013	21.367	0.206	0.206	0.000	0.000	0.000	0.000
17	B	148	PHE	0	0.051	0.011	20.817	0.242	0.242	0.000	0.000	0.000	0.000
18	B	149	ALA	0	0.005	0.004	23.290	0.292	0.292	0.000	0.000	0.000	0.000
19	B	150	LYS	1	0.910	0.947	25.954	10.285	10.285	0.000	0.000	0.000	0.000
20	B	151	ASN	0	-0.136	-0.064	25.705	0.474	0.474	0.000	0.000	0.000	0.000
21	B	152	ILE	0	0.054	0.024	26.243	-0.180	-0.180	0.000	0.000	0.000	0.000
22	B	153	GLU	-1	-0.867	-0.929	27.737	-8.632	-8.632	0.000	0.000	0.000	0.000
23	B	154	ASN	0	-0.044	-0.025	28.612	-0.082	-0.082	0.000	0.000	0.000	0.000
24	B	155	PRO	0	0.025	0.047	23.370	-0.198	-0.198	0.000	0.000	0.000	0.000
25	B	156	TYR	0	-0.040	-0.044	23.326	-0.808	-0.808	0.000	0.000	0.000	0.000
26	B	157	LEU	0	-0.056	-0.025	19.168	0.119	0.119	0.000	0.000	0.000	0.000
27	B	158	ASP	-1	-0.731	-0.837	23.783	-9.980	-9.980	0.000	0.000	0.000	0.000
28	B	159	THR	0	0.004	-0.021	25.206	-0.407	-0.407	0.000	0.000	0.000	0.000
29	B	160	LYS	1	0.930	0.958	26.203	8.988	8.988	0.000	0.000	0.000	0.000
30	B	161	GLY	0	0.017	0.012	25.271	-0.240	-0.240	0.000	0.000	0.000	0.000
31	B	162	LEU	0	-0.005	-0.005	20.108	-0.445	-0.445	0.000	0.000	0.000	0.000
32	B	163	GLU	-1	-0.827	-0.905	21.836	-11.054	-11.054	0.000	0.000	0.000	0.000
33	B	164	ASN	0	0.002	-0.006	23.453	-0.294	-0.294	0.000	0.000	0.000	0.000
34	B	165	LEU	0	-0.002	0.002	19.720	-0.254	-0.254	0.000	0.000	0.000	0.000
35	B	166	MET	0	-0.046	-0.031	18.015	-0.502	-0.502	0.000	0.000	0.000	0.000
36	B	167	LYS	1	0.850	0.919	20.053	10.486	10.486	0.000	0.000	0.000	0.000
37	B	168	ASN	0	-0.015	0.002	22.555	0.176	0.176	0.000	0.000	0.000	0.000
38	B	169	THR	0	-0.054	-0.031	16.262	-0.342	-0.342	0.000	0.000	0.000	0.000
39	B	170	SER	0	0.022	0.025	16.829	-0.596	-0.596	0.000	0.000	0.000	0.000
40	B	171	LEU	0	-0.049	-0.009	11.715	-1.082	-1.082	0.000	0.000	0.000	0.000
41	B	172	SER	0	0.004	-0.030	12.169	1.091	1.091	0.000	0.000	0.000	0.000
42	B	173	ARG	1	1.073	1.008	13.623	17.460	17.460	0.000	0.000	0.000	0.000
43	B	174	ILE	0	-0.031	-0.014	11.686	0.290	0.290	0.000	0.000	0.000	0.000
44	B	175	GLN	0	0.038	0.040	8.800	1.298	1.298	0.000	0.000	0.000	0.000
45	B	176	ILE	0	0.039	0.019	12.199	-0.036	-0.036	0.000	0.000	0.000	0.000
46	B	177	LYS	1	0.967	0.986	15.404	14.364	14.364	0.000	0.000	0.000	0.000
47	B	178	ASN	0	-0.003	-0.008	10.554	1.354	1.354	0.000	0.000	0.000	0.000
48	B	179	TRP	0	0.007	0.009	12.083	0.059	0.059	0.000	0.000	0.000	0.000
49	B	180	VAL	0	0.041	0.015	13.656	0.413	0.413	0.000	0.000	0.000	0.000
50	B	181	ALA	0	-0.032	-0.005	15.925	0.601	0.601	0.000	0.000	0.000	0.000
51	B	182	ALA	0	-0.007	0.003	13.033	0.286	0.286	0.000	0.000	0.000	0.000
52	B	183	ARG	1	0.717	0.823	15.081	12.877	12.877	0.000	0.000	0.000	0.000
53	B	184	ARG	1	0.941	0.962	17.597	12.575	12.575	0.000	0.000	0.000	0.000
54	B	185	ALA	0	-0.076	-0.023	17.124	0.445	0.445	0.000	0.000	0.000	0.000
55	B	186	LYS	1	0.960	0.970	16.737	13.811	13.811	0.000	0.000	0.000	0.000
56	B	187	GLU	-1	-0.811	-0.887	19.428	-10.993	-10.993	0.000	0.000	0.000	0.000
57	B	188	LYS	1	0.938	0.979	22.311	11.169	11.169	0.000	0.000	0.000	0.000
58	B	189	THR	0	-0.057	-0.024	20.434	0.323	0.323	0.000	0.000	0.000	0.000
59	B	190	ILE	0	-0.061	-0.034	20.131	0.077	0.077	0.000	0.000	0.000	0.000
60	B	191	THR	0	0.004	0.005	23.226	-0.040	-0.040	0.000	0.000	0.000	0.000
61	B	192	ILE	0	0.014	0.010	26.822	-0.099	-0.099	0.000	0.000	0.000	0.000
62	B	193	ALA	0	0.007	0.015	29.922	0.118	0.118	0.000	0.000	0.000	0.000
63	B	194	PRO	0	0.070	0.017	32.034	0.106	0.106	0.000	0.000	0.000	0.000
64	B	195	GLU	-1	-0.895	-0.953	34.778	-7.964	-7.964	0.000	0.000	0.000	0.000
65	B	196	LEU	0	-0.055	-0.032	32.060	0.068	0.068	0.000	0.000	0.000	0.000
66	B	197	ALA	0	-0.058	-0.019	35.003	-0.022	-0.022	0.000	0.000	0.000	0.000
67	B	198	ASP	-1	-0.872	-0.942	35.947	-7.043	-7.043	0.000	0.000	0.000	0.000
68	B	199	LEU	0	-0.045	-0.018	37.238	0.026	0.026	0.000	0.000	0.000	0.000
69	B	200	LEU	0	-0.058	-0.038	31.399	-0.057	-0.057	0.000	0.000	0.000	0.000
70	B	201	SER	0	-0.033	0.015	34.889	-0.162	-0.162	0.000	0.000	0.000	0.000
71	B	202	GLY	0	0.003	0.002	36.591	0.226	0.226	0.000	0.000	0.000	0.000
72	B	203	GLU	-1	-0.964	-1.015	35.490	-7.772	-7.772	0.000	0.000	0.000	0.000
73	B	204	PRO	0	-0.100	-0.045	36.308	-0.092	-0.092	0.000	0.000	0.000	0.000
74	B	205	LEU	0	0.029	0.039	38.431	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:132:ARG)