FMO DATABASE

FMODB ID: 1N88Z

Calculation Name: 3LEQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LEQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q82L23

Base Structure: X-ray

Registration Date: 2023-09-23

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-713765.483311
FMO2-HF: Nuclear repulsion	675665.737189
FMO2-HF: Total energy	-38099.746123
FMO2-MP2: Total energy	-38209.945853

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:9:HIS)

Summations of interaction energy for fragment #1(A:9:HIS)

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.
-5.493	0.724	2.428	-2.882	-5.762	0.004

Interaction energy analysis for fragmet #1(A:9:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.003

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

Sort

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	11	GLN	0	0.044	0.006	3.869	-2.021	-0.572	-0.009	-0.715	-0.725	0.003
4	A	12	LEU	0	0.047	0.023	6.602	-0.164	-0.164	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.690	-0.792	2.580	3.471	5.047	0.498	-0.807	-1.267	-0.006
6	A	14	GLN	0	-0.057	-0.018	2.624	-0.908	0.424	0.539	-0.566	-1.305	-0.002
7	A	15	LEU	0	-0.031	-0.007	4.499	-0.219	-0.146	-0.001	-0.015	-0.057	0.000
8	A	16	LEU	0	-0.016	0.005	7.376	-0.163	-0.163	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.032	-0.030	5.144	0.188	0.188	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.029	0.026	7.708	-0.241	-0.241	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.054	-0.019	9.893	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.002	-0.004	11.165	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.894	-0.949	9.902	-0.727	-0.727	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.768	0.881	12.994	0.043	0.043	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.047	-0.017	15.649	0.017	0.017	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.074	0.045	17.488	0.027	0.027	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.876	-0.921	19.666	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.039	-0.039	14.848	0.044	0.044	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.860	-0.918	15.881	0.035	0.035	0.000	0.000	0.000	0.000
20	A	28	HIS	1	0.842	0.902	12.152	-0.245	-0.245	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.035	0.024	11.533	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.003	-0.008	10.908	0.284	0.284	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.002	-0.002	11.176	-0.221	-0.221	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.020	0.000	12.127	0.220	0.220	0.000	0.000	0.000	0.000
25	A	33	SER	0	0.011	-0.034	14.914	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.910	-0.966	16.776	0.452	0.452	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.902	-0.915	18.730	0.738	0.738	0.000	0.000	0.000	0.000
28	A	36	GLY	0	-0.001	0.000	18.751	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.016	-0.002	14.550	0.060	0.060	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.002	-0.023	9.985	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.020	0.006	10.277	0.294	0.294	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.053	-0.046	6.138	0.183	0.183	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.865	0.906	5.437	-3.296	-3.296	0.000	0.000	0.000	0.000
34	A	42	SER	0	0.024	0.024	6.214	0.715	0.715	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.006	-0.037	2.847	-2.686	-0.976	1.402	-0.777	-2.335	0.009
36	A	44	GLY	0	0.011	0.017	5.392	-0.908	-0.831	-0.001	-0.002	-0.073	0.000
37	A	45	PHE	0	-0.042	-0.029	7.630	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.054	0.038	8.482	0.328	0.328	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.879	0.913	10.124	-0.849	-0.849	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.807	-0.876	11.353	0.391	0.391	0.000	0.000	0.000	0.000
41	A	49	ASP	-1	-0.876	-0.950	13.425	0.277	0.277	0.000	0.000	0.000	0.000
42	A	50	ALA	0	-0.012	-0.005	11.342	0.016	0.016	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.813	-0.898	13.479	0.958	0.958	0.000	0.000	0.000	0.000
44	A	52	ARG	1	0.850	0.925	16.058	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.011	0.001	15.434	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.023	0.010	15.923	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.015	0.011	17.940	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	56	THR	0	-0.051	-0.036	21.274	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.008	-0.008	19.713	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.058	0.022	21.407	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	59	GLY	0	-0.015	0.013	22.963	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.014	-0.011	24.022	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.021	-0.003	20.404	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.028	-0.012	25.941	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.108	-0.053	28.479	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.929	0.975	25.076	-0.332	-0.332	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.062	-0.058	23.327	0.003	0.003	0.000	0.000	0.000	0.000
58	A	79	ALA	0	-0.012	0.000	24.514	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.002	0.002	24.464	0.015	0.015	0.000	0.000	0.000	0.000
60	A	81	ILE	0	-0.013	-0.003	25.746	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.831	-0.888	26.372	0.090	0.090	0.000	0.000	0.000	0.000
62	A	83	MET	0	-0.047	-0.022	23.337	0.002	0.002	0.000	0.000	0.000	0.000
63	A	84	GLY	0	0.040	0.018	28.881	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	85	LYS	1	0.948	0.967	19.746	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.009	0.009	24.672	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	87	TYR	0	-0.071	-0.055	23.592	0.006	0.006	0.000	0.000	0.000	0.000
67	A	88	LEU	0	-0.025	-0.003	20.907	0.018	0.018	0.000	0.000	0.000	0.000
68	A	89	ILE	0	-0.004	-0.009	20.760	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.000	0.003	19.814	0.053	0.053	0.000	0.000	0.000	0.000
70	A	91	THR	0	-0.006	-0.009	19.147	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	92	ALA	0	0.031	0.028	19.608	0.057	0.057	0.000	0.000	0.000	0.000
72	A	93	ALA	0	-0.024	-0.035	16.084	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	94	GLY	0	0.023	0.013	17.345	0.037	0.037	0.000	0.000	0.000	0.000
74	A	95	PRO	0	-0.042	-0.043	19.904	0.007	0.007	0.000	0.000	0.000	0.000
75	A	96	GLY	0	0.040	0.033	20.221	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	97	ALA	0	0.004	0.005	15.724	0.077	0.077	0.000	0.000	0.000	0.000
77	A	98	HIS	0	-0.001	0.005	17.066	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.017	0.013	13.657	0.100	0.100	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.023	-0.021	15.328	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	101	VAL	0	0.009	-0.005	15.181	0.087	0.087	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.025	-0.010	16.849	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	103	THR	0	0.014	-0.010	17.991	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	104	ARG	1	0.832	0.919	20.668	0.048	0.048	0.000	0.000	0.000	0.000
84	A	105	GLN	0	0.009	-0.004	22.739	0.007	0.007	0.000	0.000	0.000	0.000
85	A	106	GLY	0	0.019	0.008	26.289	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	107	ALA	0	-0.014	0.006	23.287	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.811	-0.903	25.171	0.046	0.046	0.000	0.000	0.000	0.000
88	A	109	VAL	0	0.053	0.015	24.695	0.010	0.010	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.017	0.020	24.937	0.020	0.020	0.000	0.000	0.000	0.000
90	A	111	VAL	0	-0.015	-0.020	22.116	0.009	0.009	0.000	0.000	0.000	0.000
91	A	112	VAL	0	0.016	0.010	19.402	0.008	0.008	0.000	0.000	0.000	0.000
92	A	113	ALA	0	0.045	0.019	20.280	0.030	0.030	0.000	0.000	0.000	0.000
93	A	114	TYR	0	-0.010	-0.006	21.996	0.014	0.014	0.000	0.000	0.000	0.000
94	A	115	GLN	0	0.046	0.022	17.445	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	116	MET	0	-0.010	0.005	16.927	0.011	0.011	0.000	0.000	0.000	0.000
96	A	117	ASN	0	-0.011	-0.009	17.760	0.038	0.038	0.000	0.000	0.000	0.000
97	A	118	MET	0	-0.037	-0.014	18.278	0.005	0.005	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.013	0.021	11.342	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.019	0.005	14.911	0.030	0.030	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.876	0.939	17.008	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	122	LYS	1	0.857	0.945	12.384	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	123	ILE	0	-0.067	-0.035	11.991	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:HIS)