FMO DATABASE

FMODB ID: 9GL22

Calculation Name: 1B79-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B79

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACB0

Base Structure: X-ray

Registration Date: 2023-03-13

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-777696.718359
FMO2-HF: Nuclear repulsion	738107.154552
FMO2-HF: Total energy	-39589.563808
FMO2-MP2: Total energy	-39705.901809

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-4.864	-2.538	1.493	-1.182	-2.636	0

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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

Sort

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	28	HIS	1	0.883	0.962	3.895	-1.081	0.252	-0.010	-0.636	-0.686	0.003
4	A	29	SER	0	-0.075	-0.036	6.143	0.040	0.040	0.000	0.000	0.000	0.000
5	A	30	ILE	0	0.055	0.024	8.128	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	31	GLU	-1	-0.810	-0.918	8.685	-0.351	-0.351	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.026	0.032	5.747	0.004	0.004	0.000	0.000	0.000	0.000
8	A	33	GLU	-1	-0.717	-0.850	7.810	-0.379	-0.379	0.000	0.000	0.000	0.000
9	A	34	GLN	0	-0.031	-0.026	11.138	0.048	0.048	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.051	-0.046	9.297	0.056	0.056	0.000	0.000	0.000	0.000
11	A	36	VAL	0	-0.012	-0.002	9.924	0.036	0.036	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.007	0.001	12.419	0.062	0.062	0.000	0.000	0.000	0.000
13	A	38	GLY	0	0.050	0.018	15.328	0.038	0.038	0.000	0.000	0.000	0.000
14	A	39	GLY	0	-0.006	-0.017	14.775	0.028	0.028	0.000	0.000	0.000	0.000
15	A	40	LEU	0	-0.019	0.001	15.758	0.022	0.022	0.000	0.000	0.000	0.000
16	A	41	MET	0	-0.058	-0.015	18.048	0.038	0.038	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.068	-0.038	17.987	0.027	0.027	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.884	-0.937	18.975	-0.243	-0.243	0.000	0.000	0.000	0.000
19	A	44	ASN	0	0.047	0.005	19.797	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.900	-0.937	21.938	-0.182	-0.182	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.759	0.875	14.486	0.350	0.350	0.000	0.000	0.000	0.000
22	A	47	TRP	0	-0.024	-0.012	17.345	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.842	-0.923	18.442	-0.249	-0.249	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.832	-0.889	14.654	-0.443	-0.443	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.028	-0.012	13.420	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	51	ALA	0	0.014	0.005	15.146	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	52	GLU	-1	-0.993	-0.989	17.197	-0.242	-0.242	0.000	0.000	0.000	0.000
28	A	53	ARG	1	0.701	0.846	10.973	0.603	0.603	0.000	0.000	0.000	0.000
29	A	54	VAL	0	-0.069	-0.035	12.003	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.017	0.003	14.430	0.053	0.053	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.049	0.018	16.297	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.909	-0.966	17.657	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	58	ASP	-1	-0.801	-0.867	12.997	-0.329	-0.329	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.037	-0.008	12.970	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	60	TYR	0	-0.024	-0.027	10.776	0.064	0.064	0.000	0.000	0.000	0.000
36	A	61	THR	0	-0.026	-0.005	15.040	0.062	0.062	0.000	0.000	0.000	0.000
37	A	62	ARG	1	0.987	0.977	17.514	0.097	0.097	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.049	0.024	20.131	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	64	HIS	0	-0.014	-0.001	14.315	0.025	0.025	0.000	0.000	0.000	0.000
40	A	65	ARG	1	0.808	0.905	17.134	0.193	0.193	0.000	0.000	0.000	0.000
41	A	66	HIS	0	-0.048	-0.013	19.500	0.002	0.002	0.000	0.000	0.000	0.000
42	A	67	ILE	0	0.040	0.012	19.202	0.006	0.006	0.000	0.000	0.000	0.000
43	A	68	PHE	0	0.038	0.020	15.914	0.007	0.007	0.000	0.000	0.000	0.000
44	A	69	THR	0	-0.033	-0.032	19.633	0.009	0.009	0.000	0.000	0.000	0.000
45	A	70	GLU	-1	-0.793	-0.860	22.999	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.015	-0.010	17.968	0.007	0.007	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.048	0.034	22.312	0.004	0.004	0.000	0.000	0.000	0.000
48	A	73	ARG	1	0.800	0.897	23.818	0.129	0.129	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.059	-0.022	25.710	0.011	0.011	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.090	0.050	23.599	0.014	0.014	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.910	-0.949	24.787	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	77	SER	0	-0.157	-0.080	28.140	0.014	0.014	0.000	0.000	0.000	0.000
53	A	78	GLY	0	-0.022	-0.015	29.847	0.009	0.009	0.000	0.000	0.000	0.000
54	A	79	SER	0	-0.101	-0.043	29.576	0.007	0.007	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.006	-0.003	27.215	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	81	ILE	0	0.028	0.003	20.874	0.003	0.003	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.814	-0.869	23.100	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.018	-0.017	23.941	0.008	0.008	0.000	0.000	0.000	0.000
59	A	84	ILE	0	-0.045	-0.022	25.184	0.008	0.008	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.009	-0.034	28.032	0.010	0.010	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.020	0.015	22.320	0.005	0.005	0.000	0.000	0.000	0.000
62	A	87	ALA	0	-0.014	-0.017	26.757	0.005	0.005	0.000	0.000	0.000	0.000
63	A	88	GLU	-1	-0.811	-0.883	28.399	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.044	-0.046	28.683	0.007	0.007	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.019	0.016	25.082	0.006	0.006	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.971	-0.983	29.777	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.770	0.855	32.803	0.096	0.096	0.000	0.000	0.000	0.000
68	A	93	GLN	0	-0.088	-0.054	29.983	0.007	0.007	0.000	0.000	0.000	0.000
69	A	94	GLY	0	-0.033	-0.009	33.688	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	GLN	0	-0.018	-0.013	28.775	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.025	0.026	27.691	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.900	-0.954	27.501	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.047	-0.025	27.109	0.001	0.001	0.000	0.000	0.000	0.000
74	A	99	VAL	0	-0.009	-0.004	22.796	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.004	0.000	22.959	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	101	GLY	0	0.002	-0.009	24.895	0.005	0.005	0.000	0.000	0.000	0.000
77	A	102	PHE	0	0.033	0.002	26.058	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	103	ALA	0	-0.028	-0.012	26.177	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	104	TYR	0	0.001	-0.003	16.740	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	105	LEU	0	0.042	0.032	21.260	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	106	ALA	0	0.004	-0.006	22.094	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.884	-0.922	18.570	-0.166	-0.166	0.000	0.000	0.000	0.000
83	A	108	LEU	0	0.046	0.026	16.273	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	109	SER	0	-0.025	-0.020	17.905	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	110	LYS	1	0.781	0.881	19.868	0.144	0.144	0.000	0.000	0.000	0.000
86	A	111	ASN	0	-0.052	-0.038	15.365	0.023	0.023	0.000	0.000	0.000	0.000
87	A	112	THR	0	-0.023	0.018	13.671	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	113	PRO	0	-0.011	0.002	12.986	0.027	0.027	0.000	0.000	0.000	0.000
89	A	114	SER	0	0.070	0.015	14.841	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	115	ALA	0	-0.069	-0.026	15.103	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.028	0.018	11.240	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	117	ASN	0	0.011	0.000	8.470	0.032	0.032	0.000	0.000	0.000	0.000
93	A	118	ILE	0	0.055	0.020	8.865	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.027	0.005	10.608	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.003	-0.001	5.313	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.038	-0.030	5.607	-0.481	-0.481	0.000	0.000	0.000	0.000
97	A	122	ALA	0	0.031	0.019	7.125	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.819	-0.908	7.113	-0.851	-0.851	0.000	0.000	0.000	0.000
99	A	124	ILE	0	-0.080	-0.040	2.420	-1.516	-0.517	1.504	-0.544	-1.959	-0.003
100	A	125	VAL	0	-0.048	-0.032	5.368	0.303	0.297	-0.001	-0.002	0.009	0.000
101	A	126	ARG	1	0.855	0.932	8.511	0.570	0.570	0.000	0.000	0.000	0.000
102	A	127	GLU	-1	-1.032	-1.015	5.525	0.086	0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)