FMO DATABASE

FMODB ID: ZVL7N

Calculation Name: 1B8Z-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B8Z

Chain ID: B

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	-341677.509922
FMO2-HF: Nuclear repulsion	316345.526277
FMO2-HF: Total energy	-25331.983645
FMO2-MP2: Total energy	-25407.44563

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-19.837	-12.006	12.072	-7.504	-12.404	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.023

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	B	3	LYS	1	0.933	0.942	2.962	-1.936	1.604	0.167	-2.034	-1.673	-0.001
4	B	4	LYS	1	0.998	0.999	5.529	1.351	1.351	0.000	0.000	0.000	0.000
5	B	5	GLU	-1	-0.778	-0.861	2.391	-8.804	-5.506	4.985	-3.408	-4.876	-0.038
6	B	6	LEU	0	0.012	0.013	3.309	1.628	3.387	0.310	-0.547	-1.524	0.000
7	B	7	ILE	0	0.021	0.011	4.312	-0.237	-0.138	0.009	0.082	-0.191	0.000
8	B	8	ASP	-1	-0.847	-0.923	6.894	0.661	0.661	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.851	0.892	2.508	-5.469	-6.334	6.601	-1.597	-4.140	0.009
10	B	10	VAL	0	-0.016	-0.001	6.474	-0.450	-0.450	0.000	0.000	0.000	0.000
11	B	11	ALA	0	0.004	0.006	8.460	-0.398	-0.398	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.948	0.966	10.114	-1.147	-1.147	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.900	0.954	5.420	-2.854	-2.854	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.013	0.003	11.621	-0.141	-0.141	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.024	0.035	14.213	-0.112	-0.112	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.007	0.011	14.732	-0.094	-0.094	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.859	0.902	15.075	-0.276	-0.276	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.891	0.918	11.063	-0.589	-0.589	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.975	0.988	13.418	-0.190	-0.190	0.000	0.000	0.000	0.000
20	B	20	ASP	-1	-0.753	-0.858	16.133	0.338	0.338	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.010	0.005	10.260	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.840	0.901	11.933	0.115	0.115	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.055	0.037	12.903	-0.047	-0.047	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.024	0.024	14.497	-0.035	-0.035	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.014	-0.012	8.145	-0.019	-0.019	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.803	-0.880	12.647	-0.181	-0.181	0.000	0.000	0.000	0.000
27	B	27	THR	0	0.089	0.038	14.582	-0.045	-0.045	0.000	0.000	0.000	0.000
28	B	28	ILE	0	-0.048	-0.006	14.089	-0.016	-0.016	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.029	-0.027	10.530	-0.061	-0.061	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.906	-0.936	15.124	-0.122	-0.122	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.027	0.001	18.506	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	32	ILE	0	-0.065	-0.039	15.412	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.042	-0.034	17.624	-0.043	-0.043	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.913	-0.960	20.005	-0.038	-0.038	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.040	-0.020	22.138	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.054	-0.034	18.575	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	37	ALA	0	-0.014	-0.003	23.021	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.816	0.907	25.231	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	GLY	0	-0.019	0.003	26.543	0.007	0.007	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.842	-0.900	25.763	0.011	0.011	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.822	0.896	22.891	-0.019	-0.019	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.026	0.027	19.300	0.021	0.021	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.023	-0.036	20.422	-0.024	-0.024	0.000	0.000	0.000	0.000
44	B	44	ILE	0	0.026	0.025	15.769	0.015	0.015	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.056	0.014	18.349	0.005	0.005	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.009	0.007	17.348	0.038	0.038	0.000	0.000	0.000	0.000
47	B	47	PHE	0	-0.038	-0.015	10.679	0.050	0.050	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.042	0.002	15.420	-0.045	-0.045	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.060	-0.024	17.844	0.022	0.022	0.000	0.000	0.000	0.000
50	B	50	PHE	0	0.034	0.018	13.079	-0.026	-0.026	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.756	-0.863	18.956	-0.025	-0.025	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.009	-0.002	21.488	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	76	VAL	0	0.040	0.016	21.725	0.002	0.002	0.000	0.000	0.000	0.000
54	B	77	PRO	0	0.042	0.047	18.664	0.029	0.029	0.000	0.000	0.000	0.000
55	B	78	LYS	1	0.956	0.978	18.669	0.101	0.101	0.000	0.000	0.000	0.000
56	B	79	PHE	0	0.028	0.002	13.773	0.028	0.028	0.000	0.000	0.000	0.000
57	B	80	LYS	1	0.811	0.898	17.455	0.025	0.025	0.000	0.000	0.000	0.000
58	B	81	PRO	0	0.041	0.039	14.976	0.044	0.044	0.000	0.000	0.000	0.000
59	B	82	GLY	0	0.035	-0.001	16.900	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	83	LYS	1	0.949	0.959	17.932	-0.089	-0.089	0.000	0.000	0.000	0.000
61	B	84	ALA	0	0.049	0.033	17.144	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	85	LEU	0	0.008	0.013	10.953	0.027	0.027	0.000	0.000	0.000	0.000
63	B	86	LYS	1	0.896	0.936	14.060	-0.043	-0.043	0.000	0.000	0.000	0.000
64	B	87	GLU	-1	-0.769	-0.860	16.252	0.139	0.139	0.000	0.000	0.000	0.000
65	B	88	LYS	1	0.914	0.957	9.977	-0.724	-0.724	0.000	0.000	0.000	0.000
66	B	89	VAL	0	-0.033	-0.015	10.556	0.042	0.042	0.000	0.000	0.000	0.000
67	B	90	LYS	1	0.791	0.897	13.162	-0.167	-0.167	0.000	0.000	0.000	0.000

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