FMO DATABASE

FMODB ID: QVMKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-341709.344268
FMO2-HF: Nuclear repulsion	316377.679152
FMO2-HF: Total energy	-25331.665115
FMO2-MP2: Total energy	-25407.156525

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.
-16.642	-9.554	13.792	-6.553	-14.329	-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 : -0.010 / q_NPA : 0.012

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	0.942	0.936	2.547	-3.290	-0.851	0.935	-1.543	-1.831	-0.010
4	A	4	LYS	1	0.997	1.002	5.177	0.923	1.099	-0.001	-0.006	-0.169	0.000
5	A	5	GLU	-1	-0.795	-0.889	2.135	-9.078	-6.630	7.119	-3.790	-5.778	-0.034
6	A	6	LEU	0	0.030	0.013	2.896	0.716	3.056	2.418	-1.541	-3.218	0.001
7	A	7	ILE	0	-0.011	-0.011	3.808	0.504	-0.464	0.033	1.324	-0.389	-0.001
8	A	8	ASP	-1	-0.836	-0.908	6.466	0.342	0.342	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.812	0.875	2.597	-2.660	-2.007	3.288	-0.997	-2.944	0.006
10	A	10	VAL	0	-0.003	0.001	6.224	-0.665	-0.665	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.015	0.000	8.282	-0.407	-0.407	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.969	0.987	9.736	-0.514	-0.514	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.904	0.943	5.840	-1.451	-1.451	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.008	0.005	11.079	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.027	0.039	13.673	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.026	-0.004	14.180	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.923	0.942	14.801	-0.234	-0.234	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.920	0.939	10.501	-0.339	-0.339	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.934	0.967	13.398	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.801	-0.896	15.921	0.286	0.286	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.011	0.013	9.896	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.919	0.968	11.761	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.027	0.024	12.712	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.045	0.033	14.598	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.025	-0.019	8.058	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.808	-0.906	12.500	0.097	0.097	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.052	0.015	14.256	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.037	-0.001	13.725	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.074	-0.050	10.403	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.904	-0.930	14.920	0.059	0.059	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.048	0.010	18.285	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.059	-0.034	15.124	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.063	-0.048	17.308	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.899	-0.949	19.704	0.064	0.064	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.039	-0.026	22.332	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.046	-0.025	18.826	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.012	0.004	23.282	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.854	0.934	25.329	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.019	-0.004	26.798	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.925	-0.939	25.797	0.076	0.076	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.849	0.920	23.613	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.053	0.029	19.211	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.007	-0.017	20.249	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.036	0.031	15.654	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.036	0.000	18.590	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.005	-0.004	17.768	0.027	0.027	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.033	-0.017	10.682	0.032	0.032	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.030	-0.003	15.652	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.085	-0.036	17.907	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.010	0.007	13.353	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.833	-0.923	19.235	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.015	0.017	21.745	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	76	VAL	0	0.011	0.000	21.747	0.002	0.002	0.000	0.000	0.000	0.000
54	A	77	PRO	0	0.049	0.035	18.534	0.009	0.009	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.961	0.975	18.829	0.031	0.031	0.000	0.000	0.000	0.000
56	A	79	PHE	0	0.030	0.012	13.980	0.017	0.017	0.000	0.000	0.000	0.000
57	A	80	LYS	1	0.922	0.972	17.495	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	81	PRO	0	0.009	0.011	15.549	0.030	0.030	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.021	-0.008	17.266	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	83	LYS	1	0.948	0.963	18.198	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.084	0.043	17.367	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	85	LEU	0	-0.010	0.006	11.216	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	86	LYS	1	0.966	0.975	14.501	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.945	-0.986	16.801	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.929	0.958	12.721	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	89	VAL	0	-0.019	-0.001	10.745	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.908	0.993	13.216	0.008	0.008	0.000	0.000	0.000	0.000

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