FMO DATABASE

FMODB ID: 6Y7ZZ

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	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	-341736.482237
FMO2-HF: Nuclear repulsion	316404.673227
FMO2-HF: Total energy	-25331.80901
FMO2-MP2: Total energy	-25407.336172

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.
-22.288	-15.877	18.124	-8.537	-15.999	-0.035

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 : 0.004 / 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	0.945	0.949	2.553	-3.176	0.617	0.873	-2.344	-2.323	-0.007
4	B	4	LYS	1	1.012	1.010	5.236	1.447	1.626	-0.001	-0.007	-0.171	0.000
5	B	5	GLU	-1	-0.797	-0.896	2.234	-7.535	-6.310	8.560	-4.226	-5.559	-0.039
6	B	6	LEU	0	0.009	0.005	2.837	1.401	3.881	2.529	-1.741	-3.268	-0.001
7	B	7	ILE	0	0.003	-0.002	3.775	0.715	-0.409	0.037	1.477	-0.390	-0.001
8	B	8	ASP	-1	-0.840	-0.912	6.545	0.850	0.850	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.849	0.900	2.432	-7.838	-7.980	6.126	-1.696	-4.288	0.013
10	B	10	VAL	0	0.005	0.006	6.212	-0.808	-0.808	0.000	0.000	0.000	0.000
11	B	11	ALA	0	-0.015	-0.001	8.252	-0.503	-0.503	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.972	0.986	10.052	-1.374	-1.374	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.895	0.938	5.550	-2.908	-2.908	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.014	0.009	11.242	-0.175	-0.175	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.024	0.039	13.776	-0.138	-0.138	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.021	-0.002	14.157	-0.114	-0.114	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.919	0.939	14.734	-0.342	-0.342	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.918	0.938	10.577	-0.748	-0.748	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.936	0.970	13.349	-0.252	-0.252	0.000	0.000	0.000	0.000
20	B	20	ASP	-1	-0.797	-0.893	15.921	0.399	0.399	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.010	0.012	9.818	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.849	0.910	11.812	0.043	0.043	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.033	0.021	12.745	-0.063	-0.063	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.048	0.039	14.619	-0.041	-0.041	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.032	-0.025	8.201	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.774	-0.869	12.635	-0.101	-0.101	0.000	0.000	0.000	0.000
27	B	27	THR	0	0.078	0.032	14.404	-0.071	-0.071	0.000	0.000	0.000	0.000
28	B	28	ILE	0	-0.041	-0.003	13.715	-0.025	-0.025	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.068	-0.048	10.580	-0.072	-0.072	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.895	-0.931	15.118	-0.093	-0.093	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.035	0.005	18.478	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	32	ILE	0	-0.063	-0.036	15.242	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.063	-0.048	17.525	-0.051	-0.051	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.905	-0.951	19.916	-0.022	-0.022	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.028	-0.017	22.489	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.061	-0.031	18.783	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	37	ALA	0	-0.014	0.004	23.246	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.811	0.900	25.412	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	GLY	0	-0.009	0.002	26.797	0.008	0.008	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.859	-0.903	25.954	0.027	0.027	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.833	0.904	23.387	-0.025	-0.025	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.041	0.026	19.292	0.021	0.021	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.022	-0.032	20.287	-0.020	-0.020	0.000	0.000	0.000	0.000
44	B	44	ILE	0	0.027	0.025	15.792	0.019	0.019	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.044	0.001	18.167	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.001	0.002	17.364	0.041	0.041	0.000	0.000	0.000	0.000
47	B	47	PHE	0	-0.025	-0.009	10.275	0.073	0.073	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.022	-0.006	15.216	-0.053	-0.053	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.054	-0.013	17.520	0.029	0.029	0.000	0.000	0.000	0.000
50	B	50	PHE	0	0.024	0.009	13.300	-0.034	-0.034	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.751	-0.856	19.222	-0.023	-0.023	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.032	0.025	21.725	-0.016	-0.016	0.000	0.000	0.000	0.000
53	B	76	VAL	0	0.013	0.002	21.654	0.002	0.002	0.000	0.000	0.000	0.000
54	B	77	PRO	0	0.050	0.033	18.502	0.032	0.032	0.000	0.000	0.000	0.000
55	B	78	LYS	1	0.957	0.976	18.862	0.115	0.115	0.000	0.000	0.000	0.000
56	B	79	PHE	0	0.032	0.014	13.924	0.033	0.033	0.000	0.000	0.000	0.000
57	B	80	LYS	1	0.782	0.879	17.472	0.029	0.029	0.000	0.000	0.000	0.000
58	B	81	PRO	0	0.022	0.021	15.245	0.050	0.050	0.000	0.000	0.000	0.000
59	B	82	GLY	0	0.041	0.004	16.833	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	83	LYS	1	0.944	0.958	17.894	-0.098	-0.098	0.000	0.000	0.000	0.000
61	B	84	ALA	0	0.062	0.031	16.979	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	85	LEU	0	0.006	0.017	10.851	0.028	0.028	0.000	0.000	0.000	0.000
63	B	86	LYS	1	0.950	0.967	14.219	-0.033	-0.033	0.000	0.000	0.000	0.000
64	B	87	GLU	-1	-0.792	-0.874	16.488	0.143	0.143	0.000	0.000	0.000	0.000
65	B	88	LYS	1	0.921	0.960	9.824	-0.792	-0.792	0.000	0.000	0.000	0.000
66	B	89	VAL	0	-0.040	-0.022	10.565	0.039	0.039	0.000	0.000	0.000	0.000
67	B	90	LYS	1	0.797	0.906	13.148	-0.185	-0.185	0.000	0.000	0.000	0.000

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