FMO DATABASE

FMODB ID: KG8K3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-342289.955231
FMO2-HF: Nuclear repulsion	316958.064226
FMO2-HF: Total energy	-25331.891005
FMO2-MP2: Total energy	-25407.354275

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.
-18.304	-9.594	10.101	-6.772	-12.038	-0.04

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 : -0.012 / q_NPA : 0.004

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	0.950	0.949	2.951	-2.407	0.105	0.194	-1.388	-1.318	-0.003
4	A	4	LYS	1	0.993	1.001	5.427	0.823	0.823	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.787	-0.888	2.383	-11.461	-7.373	4.781	-3.788	-5.081	-0.044
6	A	6	LEU	0	0.024	0.010	2.906	0.700	2.792	0.793	-0.771	-2.113	0.001
7	A	7	ILE	0	0.007	0.008	4.013	-0.172	-0.204	0.019	0.272	-0.259	0.000
8	A	8	ASP	-1	-0.846	-0.927	6.902	0.319	0.319	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.821	0.886	2.547	-1.930	-1.880	4.314	-1.097	-3.267	0.006
10	A	10	VAL	0	-0.016	-0.008	6.298	-0.491	-0.491	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.000	0.005	8.408	-0.352	-0.352	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.952	0.972	9.666	-0.490	-0.490	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.911	0.946	5.693	-1.775	-1.775	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.008	0.009	10.907	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.016	0.032	13.865	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.004	0.012	14.458	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.859	0.903	14.945	-0.233	-0.233	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.895	0.924	11.079	-0.348	-0.348	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.969	0.986	13.352	-0.165	-0.165	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.757	-0.861	16.067	0.291	0.291	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.008	0.006	10.184	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.924	0.969	11.817	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.036	0.028	12.789	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.030	0.028	14.428	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	-0.009	8.027	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.841	-0.930	12.456	0.069	0.069	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.057	0.020	14.441	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.042	-0.004	14.010	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.044	-0.036	10.387	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.917	-0.935	14.864	0.053	0.053	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.037	0.005	18.348	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.060	-0.037	15.032	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.045	-0.034	17.403	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.914	-0.960	19.745	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.051	-0.026	21.958	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.024	-0.024	18.426	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.012	-0.002	22.868	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.850	0.926	25.177	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.029	-0.003	26.375	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.896	-0.923	25.793	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.804	0.905	22.941	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.065	0.034	19.022	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.007	-0.016	20.379	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.027	0.026	15.639	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.060	0.018	18.600	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.006	-0.001	17.881	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.056	-0.023	10.815	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.046	0.004	15.958	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.063	-0.034	17.802	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.022	0.012	13.004	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.746	-0.866	18.909	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.005	-0.005	21.461	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	76	VAL	0	0.041	0.016	21.789	0.002	0.002	0.000	0.000	0.000	0.000
54	A	77	PRO	0	0.042	0.046	18.605	0.007	0.007	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.965	0.980	18.537	0.038	0.038	0.000	0.000	0.000	0.000
56	A	79	PHE	0	0.026	0.000	13.557	0.015	0.015	0.000	0.000	0.000	0.000
57	A	80	LYS	1	0.805	0.899	17.251	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	81	PRO	0	0.032	0.030	14.978	0.032	0.032	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.048	0.002	16.860	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	83	LYS	1	0.958	0.974	18.310	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.098	0.055	18.041	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	85	LEU	0	-0.032	0.012	11.456	0.032	0.032	0.000	0.000	0.000	0.000
63	A	86	LYS	1	0.934	0.948	14.426	0.004	0.004	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.933	-0.988	16.592	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.886	0.944	12.451	-0.207	-0.207	0.000	0.000	0.000	0.000
66	A	89	VAL	0	-0.003	-0.005	10.527	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.890	0.981	12.940	0.009	0.009	0.000	0.000	0.000	0.000

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