FMO DATABASE

FMODB ID: ZYM2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1027378.68888
FMO2-HF: Nuclear repulsion	978926.264122
FMO2-HF: Total energy	-48452.424758
FMO2-MP2: Total energy	-48594.275118

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.
-155.741	-152.556	30.487	-15.448	-18.223	0.101

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 : -0.847 / q_NPA : -0.935

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	0.031	0.008	3.718	-7.211	-5.015	0.036	-0.916	-1.316	0.002
4	A	12	THR	0	-0.021	-0.005	2.259	-3.333	-3.539	3.809	-1.850	-1.753	0.000
5	A	13	ILE	0	-0.040	-0.041	2.324	-4.935	-3.501	1.078	-0.894	-1.618	0.000
6	A	14	HIS	0	-0.008	-0.013	4.934	-5.644	-5.449	-0.001	-0.014	-0.179	0.000
7	A	15	SER	0	0.008	0.036	7.082	-2.444	-2.444	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.038	-0.036	7.348	-2.014	-2.014	0.000	0.000	0.000	0.000
9	A	17	LEU	0	0.023	0.008	8.491	-1.700	-1.700	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.859	-0.918	11.109	18.823	18.823	0.000	0.000	0.000	0.000
11	A	19	TRP	0	-0.009	-0.008	12.757	-1.107	-1.107	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.047	-0.020	11.566	-1.125	-1.125	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.738	-0.848	15.152	15.655	15.655	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.971	-0.958	17.119	14.334	14.334	0.000	0.000	0.000	0.000
15	A	23	ASN	0	-0.087	-0.085	17.627	-0.970	-0.970	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.004	-0.030	17.833	-0.750	-0.750	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.787	-0.886	20.704	10.508	10.508	0.000	0.000	0.000	0.000
18	A	26	SER	0	-0.098	-0.013	23.294	-0.479	-0.479	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.000	0.006	20.328	-0.125	-0.125	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.060	0.035	22.403	0.154	0.154	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.045	-0.028	16.977	0.105	0.105	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.022	0.034	17.605	0.553	0.553	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.742	-0.901	13.397	20.955	20.955	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.869	0.929	14.445	-15.064	-15.064	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.003	0.004	15.961	0.605	0.605	0.000	0.000	0.000	0.000
26	A	34	SER	0	0.059	0.014	11.820	0.037	0.037	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.787	-0.881	12.065	20.343	20.343	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.888	0.953	12.375	-15.287	-15.287	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.004	0.014	11.468	-0.432	-0.432	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.037	0.030	8.782	2.108	2.108	0.000	0.000	0.000	0.000
31	A	39	TYR	0	0.017	-0.004	4.801	-2.483	-2.483	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.009	0.010	9.743	-1.379	-1.379	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.856	0.906	10.328	-16.574	-16.574	0.000	0.000	0.000	0.000
34	A	42	TRP	0	0.054	0.011	11.159	1.281	1.281	0.000	0.000	0.000	0.000
35	A	43	HIS	0	-0.046	-0.016	4.085	-0.695	-0.447	-0.001	-0.039	-0.209	0.000
36	A	44	LEU	0	0.063	0.032	6.188	5.144	5.144	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.037	-0.036	6.541	1.872	1.872	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.934	0.971	6.840	-32.820	-32.820	0.000	0.000	0.000	0.000
39	A	47	MET	0	-0.056	-0.011	2.248	-13.171	-10.293	5.169	-3.135	-4.912	0.040
40	A	48	PHE	0	0.138	0.060	4.002	-0.296	-0.114	0.002	-0.024	-0.159	0.000
41	A	49	LYS	1	0.845	0.951	5.639	-26.021	-26.021	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.788	0.884	1.713	-114.792	-119.250	16.420	-6.620	-5.342	0.079
43	A	51	GLU	-1	-0.856	-0.929	2.498	62.179	62.892	3.976	-1.952	-2.737	-0.020
44	A	52	THR	0	0.024	0.003	5.102	-4.545	-4.542	-0.001	-0.004	0.002	0.000
45	A	53	GLY	0	-0.022	-0.018	8.795	-2.689	-2.689	0.000	0.000	0.000	0.000
46	A	54	HIS	0	-0.020	-0.015	10.621	-2.421	-2.421	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.071	-0.052	10.815	2.073	2.073	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.058	0.042	9.883	-1.066	-1.066	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.050	0.028	11.999	-1.328	-1.328	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.055	-0.034	15.710	-0.478	-0.478	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.026	0.019	13.406	-0.740	-0.740	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.061	0.031	13.979	-0.946	-0.946	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.928	0.960	16.726	-14.588	-14.588	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.004	-0.028	18.403	-0.855	-0.855	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.861	0.924	16.509	-15.384	-15.384	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.775	0.880	19.774	-13.900	-13.900	0.000	0.000	0.000	0.000
57	A	65	MET	0	-0.110	-0.031	22.493	-0.824	-0.824	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.022	0.010	21.456	-0.439	-0.439	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.813	-0.908	22.828	11.385	11.385	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.037	-0.022	25.252	-0.481	-0.481	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.026	-0.017	27.587	-0.457	-0.457	0.000	0.000	0.000	0.000
62	A	70	GLN	0	0.026	0.009	25.356	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.876	0.968	26.921	-11.133	-11.133	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.117	-0.047	31.551	-0.392	-0.392	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.841	0.937	33.200	-8.735	-8.735	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.836	-0.918	32.011	8.989	8.989	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.067	-0.041	34.348	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.015	-0.032	36.392	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.758	-0.855	32.584	9.140	9.140	0.000	0.000	0.000	0.000
70	A	78	PRO	0	0.056	0.032	36.124	0.093	0.093	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.070	0.010	34.577	0.181	0.181	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.037	-0.010	34.071	0.219	0.219	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.002	-0.015	32.832	0.175	0.175	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.031	0.001	30.448	0.240	0.240	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.058	-0.043	29.804	0.361	0.361	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.927	-0.964	29.496	9.186	9.186	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.804	0.910	27.846	-9.931	-9.931	0.000	0.000	0.000	0.000
78	A	86	TYR	0	-0.003	0.014	23.910	0.207	0.207	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.019	0.015	24.726	0.572	0.572	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.084	-0.051	24.687	0.174	0.174	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.883	-0.938	28.580	9.801	9.801	0.000	0.000	0.000	0.000
82	A	90	SER	0	0.019	-0.001	31.262	-0.303	-0.303	0.000	0.000	0.000	0.000
83	A	91	GLN	0	0.080	0.034	32.628	0.247	0.247	0.000	0.000	0.000	0.000
84	A	92	GLN	0	0.040	0.027	34.139	0.314	0.314	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.001	0.003	29.146	0.048	0.048	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.040	0.048	28.458	0.292	0.292	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.034	-0.039	30.640	0.029	0.029	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.929	0.958	30.709	-9.644	-9.644	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.033	-0.027	25.583	0.239	0.239	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.070	0.020	28.013	0.206	0.206	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.863	0.930	29.535	-9.141	-9.141	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.036	-0.028	28.331	-0.354	-0.354	0.000	0.000	0.000	0.000
93	A	101	TYR	0	-0.036	-0.008	22.006	0.323	0.323	0.000	0.000	0.000	0.000
94	A	102	PHE	0	0.032	0.012	26.891	0.130	0.130	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.892	-0.912	29.978	9.534	9.534	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.038	-0.025	32.996	-0.405	-0.405	0.000	0.000	0.000	0.000
97	A	105	PRO	0	-0.026	-0.016	33.504	0.196	0.196	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.074	0.035	32.613	-0.111	-0.111	0.000	0.000	0.000	0.000
99	A	107	HIS	0	0.082	0.035	34.653	0.104	0.104	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.952	0.972	38.211	-7.798	-7.798	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.008	-0.001	31.385	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.867	0.941	36.090	-8.240	-8.240	0.000	0.000	0.000	0.000
103	A	111	MET	0	-0.099	-0.037	37.198	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.012	-0.011	38.283	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	113	ASN	0	-0.003	0.000	38.154	0.097	0.097	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.025	0.003	37.708	0.144	0.144	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.048	-0.017	34.422	0.232	0.232	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.076	0.045	33.211	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.890	-0.935	26.568	11.096	11.096	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.005	-0.010	27.624	0.525	0.525	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.814	0.876	25.345	-10.466	-10.466	0.000	0.000	0.000	0.000
112	A	120	PHE	0	0.023	0.028	24.066	0.426	0.426	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.002	0.010	16.480	0.253	0.253	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.006	-0.029	19.479	0.271	0.271	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.003	0.001	16.776	0.740	0.740	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.002	0.019	11.958	0.983	0.983	0.000	0.000	0.000	0.000

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