FMO DATABASE

FMODB ID: YYLK2

Calculation Name: 4LHF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LHF

Chain ID: A

ChEMBL ID:

UniProt ID: P07695

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:

Apendix: None

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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-466109.684179
FMO2-HF: Nuclear repulsion	433710.543057
FMO2-HF: Total energy	-32399.141122
FMO2-MP2: Total energy	-32492.581952

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-11.881	-4.308	4.359	-3.656	-8.273	-0.024

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.030

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	9	THR	0	0.018	0.012	3.264	-2.479	0.108	0.017	-1.080	-1.523	0.002
4	A	10	ASP	-1	-0.796	-0.896	2.549	-10.075	-6.635	2.726	-2.218	-3.948	-0.026
5	A	11	ALA	0	-0.027	-0.023	3.629	0.989	1.051	0.004	0.180	-0.246	0.000
6	A	12	ILE	0	-0.022	0.004	5.090	0.103	0.103	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.067	0.049	7.672	0.018	0.018	0.000	0.000	0.000	0.000
8	A	14	TYR	0	0.047	0.005	11.017	0.089	0.089	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.004	-0.021	12.727	0.038	0.038	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.842	-0.901	9.465	0.425	0.425	0.000	0.000	0.000	0.000
11	A	17	PHE	0	0.022	0.008	8.064	0.063	0.063	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.035	-0.025	10.442	0.025	0.025	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.860	0.915	13.090	-0.237	-0.237	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.025	0.002	7.638	0.018	0.018	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.055	-0.022	11.665	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.019	0.022	13.965	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.890	0.960	16.428	-0.131	-0.131	0.000	0.000	0.000	0.000
18	A	24	SER	0	0.053	0.018	17.811	0.003	0.003	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.100	0.023	17.761	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.006	0.007	19.080	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.053	-0.024	20.131	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.077	0.035	14.338	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.979	0.992	17.650	0.005	0.005	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.985	0.992	19.388	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	31	MET	0	-0.079	-0.038	16.084	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.025	0.017	14.793	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.888	-0.938	18.354	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.782	0.883	21.864	0.049	0.049	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.049	0.051	19.339	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.889	0.932	17.829	0.020	0.020	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.025	-0.011	12.408	0.016	0.016	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.001	0.022	9.671	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.004	-0.020	10.970	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.015	0.017	9.817	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.806	-0.893	13.365	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	42	MET	0	-0.029	0.000	15.332	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.044	-0.072	17.220	0.046	0.046	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.847	-0.909	21.012	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.037	0.014	23.113	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	GLN	0	-0.091	-0.040	25.185	0.012	0.012	0.000	0.000	0.000	0.000
41	A	47	SER	0	-0.026	-0.026	26.814	0.014	0.014	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.050	0.028	26.954	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.030	-0.006	25.619	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.036	0.015	26.981	0.008	0.008	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.755	0.853	24.392	0.108	0.108	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.004	0.020	21.158	0.004	0.004	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.050	0.034	20.612	0.018	0.018	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.877	-0.915	15.420	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	55	TYR	0	0.008	0.007	15.187	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	56	TRP	0	-0.017	-0.037	9.167	0.027	0.027	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.025	-0.008	8.121	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.010	-0.018	6.109	0.128	0.128	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.012	-0.024	2.337	-0.535	0.020	1.385	-0.366	-1.574	-0.001
54	A	60	PRO	0	0.007	0.021	2.806	-0.237	0.519	0.228	-0.145	-0.839	0.001
55	A	61	ALA	0	0.006	0.005	4.744	0.111	0.142	-0.001	-0.007	-0.022	0.000
56	A	62	TRP	0	0.006	0.006	7.130	0.038	0.038	0.000	0.000	0.000	0.000
57	A	63	ASN	0	0.022	-0.004	3.825	-0.183	-0.041	0.000	-0.020	-0.121	0.000
58	A	64	ASN	0	0.021	0.007	7.649	0.059	0.059	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.016	0.020	9.475	0.024	0.024	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.022	-0.017	9.954	0.022	0.022	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.892	0.965	10.831	0.228	0.228	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.034	0.012	12.693	0.014	0.014	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.005	0.000	15.229	0.017	0.017	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.036	-0.029	15.709	0.019	0.019	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.877	-0.970	15.744	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.079	-0.022	18.577	0.002	0.002	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.889	0.972	20.205	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.028	0.015	23.197	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.983	0.962	24.923	0.020	0.020	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.863	-0.922	25.963	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.001	-0.014	24.910	0.008	0.008	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.751	0.892	20.138	0.031	0.031	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.799	-0.911	22.831	0.015	0.015	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.028	0.027	24.892	0.005	0.005	0.000	0.000	0.000	0.000
75	A	81	TRP	0	-0.022	-0.025	20.124	0.009	0.009	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.013	0.017	22.308	0.009	0.009	0.000	0.000	0.000	0.000
77	A	83	MET	0	0.005	-0.001	26.309	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	TRP	0	-0.051	-0.022	28.442	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.040	-0.017	24.097	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.019	0.012	28.674	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.045	-0.021	25.418	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)