FMO DATABASE

FMODB ID: R8MQ8

Calculation Name: 1B8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B8Z

Chain ID: A

ChEMBL ID:

UniProt ID: P36206

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	OptH
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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-340960.217562
FMO2-HF: Nuclear repulsion	315628.954363
FMO2-HF: Total energy	-25331.263199
FMO2-MP2: Total energy	-25406.741586

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:1:MET)

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

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.
-15.661	-8.673	13.786	-6.743	-14.029	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.017

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	3	LYS	1	0.909	0.913	2.555	-2.593	-0.516	1.151	-1.466	-1.763	-0.006
4	A	4	LYS	1	0.980	0.994	5.052	1.097	1.278	-0.001	-0.006	-0.174	0.000
5	A	5	GLU	-1	-0.801	-0.901	2.007	-9.265	-6.629	7.564	-4.244	-5.956	-0.039
6	A	6	LEU	0	0.022	0.009	2.782	0.783	3.130	2.066	-1.400	-3.012	0.001
7	A	7	ILE	0	-0.006	-0.012	3.885	0.475	-0.420	0.037	1.235	-0.376	0.000
8	A	8	ASP	-1	-0.852	-0.914	6.382	0.217	0.217	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.840	0.902	2.064	-2.422	-1.780	2.969	-0.862	-2.748	0.006
10	A	10	VAL	0	-0.005	0.001	6.201	-0.583	-0.583	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.010	0.000	8.395	-0.372	-0.372	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.957	0.983	9.889	-0.522	-0.522	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.904	0.939	6.057	-1.511	-1.511	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.011	0.009	11.229	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.026	0.039	13.787	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.016	0.004	14.206	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.965	0.970	14.931	-0.177	-0.177	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.951	0.954	10.549	-0.258	-0.258	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.924	0.958	13.563	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.815	-0.900	16.084	0.245	0.245	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.020	-0.007	9.980	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.917	0.963	11.739	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.048	0.034	12.722	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.049	0.030	14.311	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.033	-0.024	7.977	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.797	-0.892	12.310	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.049	0.016	14.032	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.044	-0.004	13.364	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.082	-0.057	10.102	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.915	-0.939	14.534	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.049	0.015	17.923	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.057	-0.030	14.758	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.058	-0.037	16.815	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.909	-0.960	19.242	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.008	-0.003	21.873	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.055	-0.031	18.650	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.015	0.003	22.824	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.924	0.968	24.839	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.018	-0.003	26.352	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.978	-0.970	25.333	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.895	0.948	23.793	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.070	0.035	18.963	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.043	-0.040	20.082	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.037	0.029	15.519	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.034	-0.001	18.493	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.008	-0.007	17.753	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.027	-0.013	10.519	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.026	-0.003	15.589	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.062	-0.013	17.787	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.008	0.003	13.368	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.910	-0.963	19.342	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.040	0.031	21.851	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	76	VAL	0	0.010	-0.011	21.750	0.000	0.000	0.000	0.000	0.000	0.000
54	A	77	PRO	0	0.022	0.042	18.426	0.011	0.011	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.979	0.977	18.819	0.048	0.048	0.000	0.000	0.000	0.000
56	A	79	PHE	0	0.016	0.006	14.124	0.018	0.018	0.000	0.000	0.000	0.000
57	A	80	LYS	1	0.940	0.971	17.563	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	81	PRO	0	0.002	0.024	15.831	0.029	0.029	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.015	-0.023	17.163	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	83	LYS	1	0.945	0.956	18.119	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.098	0.050	17.234	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	85	LEU	0	-0.001	0.011	11.185	0.001	0.001	0.000	0.000	0.000	0.000
63	A	86	LYS	1	0.949	0.963	14.453	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.956	-0.980	16.755	0.010	0.010	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.919	0.951	12.686	-0.242	-0.242	0.000	0.000	0.000	0.000
66	A	89	VAL	0	-0.026	-0.001	10.747	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.941	1.001	13.187	-0.005	-0.005	0.000	0.000	0.000	0.000

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