FMO DATABASE

FMODB ID: 66J3Z

Calculation Name: 1BL0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BL0

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACH5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1028786.490629
FMO2-HF: Nuclear repulsion	980335.873444
FMO2-HF: Total energy	-48450.617184
FMO2-MP2: Total energy	-48592.685297

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-113.128	-105.446	23.333	-14.101	-16.914	0.064

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.870 / q_NPA : -0.980

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	11	ILE	0	0.020	0.006	3.712	-7.058	-4.958	0.030	-0.846	-1.285	0.001
4	A	12	THR	0	-0.029	-0.002	1.976	-2.761	-5.502	7.937	-3.137	-2.059	0.003
5	A	13	ILE	0	-0.046	-0.036	2.550	-5.285	-3.616	0.545	-0.793	-1.421	0.002
6	A	14	HIS	0	-0.015	-0.025	5.137	-4.886	-4.704	-0.001	-0.010	-0.170	0.000
7	A	15	SER	0	0.022	0.042	7.104	-2.212	-2.212	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.022	-0.028	7.724	-2.029	-2.029	0.000	0.000	0.000	0.000
9	A	17	LEU	0	0.000	-0.005	8.160	-1.524	-1.524	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.851	-0.913	11.320	18.639	18.639	0.000	0.000	0.000	0.000
11	A	19	TRP	0	-0.008	-0.005	12.779	-1.154	-1.154	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.041	-0.021	11.819	-1.066	-1.066	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.758	-0.883	15.274	15.956	15.956	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.974	-0.961	17.213	14.028	14.028	0.000	0.000	0.000	0.000
15	A	23	ASN	0	-0.070	-0.070	17.529	-1.243	-1.243	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.039	-0.028	18.056	-0.695	-0.695	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.782	-0.925	20.813	10.407	10.407	0.000	0.000	0.000	0.000
18	A	26	SER	0	-0.136	-0.027	23.388	-0.506	-0.506	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.057	0.012	20.468	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.055	0.009	22.394	0.175	0.175	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.043	-0.022	16.482	0.139	0.139	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.009	0.023	17.601	0.529	0.529	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.815	-0.951	13.508	20.668	20.668	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.897	0.947	14.290	-13.656	-13.656	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.003	0.010	15.778	0.454	0.454	0.000	0.000	0.000	0.000
26	A	34	SER	0	0.037	0.000	12.300	0.159	0.159	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.951	-0.984	11.886	18.768	18.768	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.927	0.977	12.256	-14.906	-14.906	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.026	-0.001	11.872	-0.400	-0.400	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.038	0.033	8.800	1.962	1.962	0.000	0.000	0.000	0.000
31	A	39	TYR	0	0.017	-0.004	5.313	-0.663	-0.663	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.033	0.025	10.081	-1.307	-1.307	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.984	0.980	10.433	-16.385	-16.385	0.000	0.000	0.000	0.000
34	A	42	TRP	0	0.059	0.014	10.936	1.280	1.280	0.000	0.000	0.000	0.000
35	A	43	HIS	0	-0.057	-0.015	5.000	2.660	2.821	-0.001	-0.003	-0.156	0.000
36	A	44	LEU	0	0.068	0.043	6.055	4.771	4.771	0.000	0.000	0.000	0.000
37	A	45	GLN	0	0.007	-0.005	6.423	1.232	1.232	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.926	0.968	7.110	-31.899	-31.899	0.000	0.000	0.000	0.000
39	A	47	MET	0	-0.024	-0.006	1.941	-5.819	-5.116	7.798	-3.480	-5.022	0.024
40	A	48	PHE	0	0.125	0.064	3.886	2.761	2.924	0.000	0.010	-0.173	0.000
41	A	49	LYS	1	0.861	0.972	5.764	-26.953	-26.953	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.881	0.937	2.325	-87.530	-83.034	2.522	-3.400	-3.618	0.045
43	A	51	GLU	-1	-0.899	-0.955	2.102	63.657	64.603	4.504	-2.435	-3.015	-0.011
44	A	52	THR	0	0.022	0.020	4.920	-5.399	-5.396	-0.001	-0.007	0.005	0.000
45	A	53	GLY	0	-0.022	-0.029	8.512	-2.850	-2.850	0.000	0.000	0.000	0.000
46	A	54	HIS	0	0.000	-0.013	10.459	-2.693	-2.693	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.076	-0.053	10.983	1.914	1.914	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.054	0.040	9.645	-1.064	-1.064	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.037	0.019	12.070	-1.258	-1.258	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.030	-0.031	15.747	-1.501	-1.501	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.045	0.084	13.468	-0.841	-0.841	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.067	0.033	14.158	-0.910	-0.910	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.929	0.960	16.860	-14.733	-14.733	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.047	-0.081	18.530	-0.770	-0.770	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.883	0.913	16.683	-15.536	-15.536	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.819	0.921	19.989	-13.837	-13.837	0.000	0.000	0.000	0.000
57	A	65	MET	0	-0.104	-0.024	22.662	-0.825	-0.825	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.022	0.018	21.378	-0.355	-0.355	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.861	-0.951	22.568	11.895	11.895	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.043	-0.021	25.444	-0.485	-0.485	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.021	-0.023	27.781	-0.456	-0.456	0.000	0.000	0.000	0.000
62	A	70	GLN	0	0.046	0.023	25.296	-0.551	-0.551	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.953	0.987	27.955	-10.810	-10.810	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.138	-0.070	31.737	-0.385	-0.385	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.892	0.946	33.305	-8.701	-8.701	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.860	-0.916	31.633	9.117	9.117	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.035	-0.009	34.642	-0.177	-0.177	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.018	-0.033	36.571	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.777	-0.870	32.728	9.108	9.108	0.000	0.000	0.000	0.000
70	A	78	PRO	0	0.039	0.024	36.294	0.093	0.093	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.094	0.025	34.716	0.192	0.192	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.059	-0.024	34.188	0.200	0.200	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.036	0.000	32.193	0.126	0.126	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.034	-0.001	30.892	0.232	0.232	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.058	-0.041	29.914	0.352	0.352	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.923	-0.962	29.565	9.095	9.095	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.781	0.923	27.877	-9.933	-9.933	0.000	0.000	0.000	0.000
78	A	86	TYR	0	-0.005	0.028	24.019	0.128	0.128	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.005	0.002	24.795	0.544	0.544	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.084	-0.052	25.061	0.145	0.145	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.885	-0.944	28.612	9.612	9.612	0.000	0.000	0.000	0.000
82	A	90	SER	0	0.014	-0.008	31.257	-0.287	-0.287	0.000	0.000	0.000	0.000
83	A	91	GLN	0	0.097	0.049	32.683	0.210	0.210	0.000	0.000	0.000	0.000
84	A	92	GLN	0	0.037	0.068	34.223	0.325	0.325	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.010	-0.001	29.322	0.076	0.076	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.038	0.039	28.730	0.275	0.275	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.063	-0.090	30.730	0.032	0.032	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.933	0.958	30.689	-9.588	-9.588	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.012	-0.006	25.873	0.268	0.268	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.075	0.018	28.148	0.201	0.201	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.854	0.932	29.687	-8.613	-8.613	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.029	-0.012	28.352	-0.364	-0.364	0.000	0.000	0.000	0.000
93	A	101	TYR	0	-0.045	-0.009	22.095	0.354	0.354	0.000	0.000	0.000	0.000
94	A	102	PHE	0	0.018	0.001	27.073	0.133	0.133	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.837	-0.899	30.078	9.601	9.601	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.088	-0.055	33.126	-0.449	-0.449	0.000	0.000	0.000	0.000
97	A	105	PRO	0	-0.035	-0.020	33.693	0.180	0.180	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.086	0.040	32.900	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	107	HIS	0	0.074	0.028	34.832	0.109	0.109	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.954	0.971	38.397	-7.794	-7.794	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.023	0.007	30.727	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.847	0.936	36.209	-8.237	-8.237	0.000	0.000	0.000	0.000
103	A	111	MET	0	-0.090	-0.027	37.344	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.026	-0.016	37.976	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	113	ASN	0	-0.008	-0.009	38.093	0.063	0.063	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.042	0.009	37.529	0.147	0.147	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.035	-0.002	34.195	0.266	0.266	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.072	0.039	32.979	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.901	-0.951	26.680	11.003	11.003	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.018	-0.013	27.369	0.540	0.540	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.832	0.890	25.134	-10.465	-10.465	0.000	0.000	0.000	0.000
112	A	120	PHE	0	0.014	0.026	23.960	0.475	0.475	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.003	0.011	16.603	0.249	0.249	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.006	-0.020	19.196	0.158	0.158	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.023	0.008	16.666	0.729	0.729	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.018	0.018	11.891	1.001	1.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)