FMO DATABASE

FMODB ID: Z6N2N

Calculation Name: 3BZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q882E2

Base Structure: X-ray

Registration Date: 2023-06-22

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1710150.18387
FMO2-HF: Nuclear repulsion	1643860.820197
FMO2-HF: Total energy	-66289.363673
FMO2-MP2: Total energy	-66481.893063

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:13:ASN)

Summations of interaction energy for fragment #1(A:13:ASN)

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.
-0.958	0.822	-0.024	-0.809	-0.946	-0.001

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.032

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	15	GLU	-1	-0.945	-0.962	3.817	-0.508	1.272	-0.024	-0.809	-0.946	-0.001
4	A	16	ALA	0	0.009	0.006	5.991	0.201	0.201	0.000	0.000	0.000	0.000
5	A	17	LEU	0	-0.040	-0.030	9.511	0.028	0.028	0.000	0.000	0.000	0.000
6	A	18	GLN	0	-0.009	0.007	11.718	0.068	0.068	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.037	-0.005	15.213	0.022	0.022	0.000	0.000	0.000	0.000
8	A	20	ASN	0	0.074	0.035	18.033	0.002	0.002	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.072	0.018	21.527	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	22	THR	0	-0.036	-0.023	24.344	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.885	-0.969	19.804	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.034	0.022	19.834	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	25	ARG	1	0.810	0.900	22.277	0.049	0.049	0.000	0.000	0.000	0.000
14	A	26	ILE	0	0.046	0.002	23.758	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	27	LEU	0	0.025	0.015	18.558	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	28	GLY	0	0.063	0.031	22.683	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	29	CYS	0	-0.060	-0.016	24.661	0.001	0.001	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.063	-0.024	23.449	0.002	0.002	0.000	0.000	0.000	0.000
19	A	31	ILE	0	0.010	0.011	20.611	0.001	0.001	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.769	-0.851	25.033	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.821	0.909	28.390	0.061	0.061	0.000	0.000	0.000	0.000
22	A	34	GLN	0	0.040	0.037	24.621	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.003	0.005	27.948	0.000	0.000	0.000	0.000	0.000	0.000
24	A	36	THR	0	-0.085	-0.059	29.754	0.006	0.006	0.000	0.000	0.000	0.000
25	A	37	ASN	0	-0.071	-0.043	32.787	0.006	0.006	0.000	0.000	0.000	0.000
26	A	38	PRO	0	0.106	0.061	31.947	0.003	0.003	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.902	-0.955	32.983	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.085	-0.044	34.365	0.007	0.007	0.000	0.000	0.000	0.000
29	A	41	TYR	0	-0.019	0.009	24.744	0.003	0.003	0.000	0.000	0.000	0.000
30	A	42	PRO	0	0.005	0.002	28.247	0.000	0.000	0.000	0.000	0.000	0.000
31	A	43	LEU	0	0.000	0.013	29.309	0.005	0.005	0.000	0.000	0.000	0.000
32	A	44	THR	0	0.022	0.021	30.782	0.002	0.002	0.000	0.000	0.000	0.000
33	A	45	LEU	0	0.065	0.017	31.488	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	46	ASN	0	0.038	0.009	32.947	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	47	ALA	0	0.013	0.028	34.134	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	48	LEU	0	0.035	0.026	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.031	0.003	31.837	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.030	-0.009	33.589	0.000	0.000	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.018	-0.002	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	52	CYS	0	0.008	-0.003	29.827	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	53	ASN	0	-0.006	-0.001	31.743	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	54	GLN	0	-0.013	-0.005	34.522	0.002	0.002	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.964	0.978	35.790	0.026	0.026	0.000	0.000	0.000	0.000
44	A	56	THR	0	-0.007	0.010	37.319	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	SER	0	0.016	-0.020	32.705	0.000	0.000	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.676	0.810	31.041	0.055	0.055	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.948	-0.923	30.000	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.131	0.059	28.705	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.002	-0.025	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	62	MET	0	-0.047	-0.007	27.241	0.002	0.002	0.000	0.000	0.000	0.000
51	A	63	ASN	0	-0.034	-0.038	33.507	0.000	0.000	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.026	0.034	29.452	0.003	0.003	0.000	0.000	0.000	0.000
53	A	65	THR	0	0.025	0.002	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	GLN	0	0.021	-0.023	33.562	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.013	0.016	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	68	GLN	0	0.072	0.047	30.383	0.000	0.000	0.000	0.000	0.000	0.000
57	A	69	VAL	0	0.056	0.015	28.861	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	70	GLY	0	0.019	0.003	28.066	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.030	-0.021	27.244	0.000	0.000	0.000	0.000	0.000	0.000
60	A	72	SER	0	0.053	0.025	24.381	0.003	0.003	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.027	0.001	23.293	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.965	0.980	23.598	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.025	0.007	21.554	0.008	0.008	0.000	0.000	0.000	0.000
64	A	76	LEU	0	0.010	-0.014	18.870	0.000	0.000	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.948	-0.964	18.554	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.012	-0.008	19.058	0.002	0.002	0.000	0.000	0.000	0.000
67	A	79	ARG	1	0.906	0.964	13.246	0.129	0.129	0.000	0.000	0.000	0.000
68	A	80	GLY	0	-0.019	0.004	14.293	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.004	-0.013	14.108	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.042	-0.019	17.394	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.876	0.927	20.705	0.064	0.064	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.033	0.030	23.010	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.056	-0.032	26.507	0.002	0.002	0.000	0.000	0.000	0.000
74	A	86	MET	0	-0.005	0.001	28.987	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.014	-0.007	32.052	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	88	SER	0	0.006	0.001	35.442	0.002	0.002	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.917	0.973	37.475	0.024	0.024	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.006	-0.019	36.628	0.001	0.001	0.000	0.000	0.000	0.000
79	A	91	ASP	-1	-0.869	-0.919	31.494	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.842	0.910	31.256	0.038	0.038	0.000	0.000	0.000	0.000
81	A	93	TRP	0	0.042	0.015	24.395	0.001	0.001	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.876	-0.937	23.753	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	95	HIS	0	0.014	-0.008	21.068	0.000	0.000	0.000	0.000	0.000	0.000
84	A	96	LYS	1	0.900	0.943	16.851	0.111	0.111	0.000	0.000	0.000	0.000
85	A	97	VAL	0	0.059	0.028	16.305	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.837	-0.899	15.440	-0.230	-0.230	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.902	0.936	14.905	0.134	0.134	0.000	0.000	0.000	0.000
88	A	100	GLY	0	-0.034	-0.017	12.835	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	101	LEU	0	-0.001	-0.002	10.995	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	102	GLU	-1	-0.969	-0.971	8.848	-0.977	-0.977	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.038	-0.014	12.829	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.008	0.002	15.791	0.028	0.028	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.078	0.012	19.158	0.007	0.007	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.052	0.034	22.136	0.008	0.008	0.000	0.000	0.000	0.000
95	A	107	GLN	0	0.059	0.027	15.774	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.002	0.037	18.498	0.008	0.008	0.000	0.000	0.000	0.000
97	A	109	ILE	0	0.011	0.007	20.351	0.015	0.015	0.000	0.000	0.000	0.000
98	A	110	LEU	0	-0.005	0.000	21.788	0.011	0.011	0.000	0.000	0.000	0.000
99	A	111	THR	0	0.006	-0.022	17.763	0.007	0.007	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.012	0.007	20.636	0.011	0.011	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.013	-0.021	23.444	0.012	0.012	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.019	-0.007	20.883	0.010	0.010	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.039	-0.012	19.474	0.009	0.009	0.000	0.000	0.000	0.000
104	A	116	LEU	0	-0.094	-0.041	23.261	0.011	0.011	0.000	0.000	0.000	0.000
105	A	117	ARG	1	0.885	0.932	26.620	0.074	0.074	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.069	0.066	24.517	0.005	0.005	0.000	0.000	0.000	0.000
107	A	119	PRO	0	0.030	-0.005	24.662	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	120	GLN	0	-0.069	-0.033	25.641	0.008	0.008	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.036	-0.045	26.697	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.094	0.033	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	123	SER	0	-0.001	0.003	29.028	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.871	-0.924	30.671	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	125	LEU	0	0.009	0.006	25.150	0.001	0.001	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.029	0.021	29.148	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	127	THR	0	-0.033	-0.008	31.108	0.003	0.003	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.789	0.874	30.776	0.074	0.074	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.011	-0.012	28.399	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	ASN	0	0.051	0.027	30.346	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.935	0.976	33.653	0.062	0.062	0.000	0.000	0.000	0.000
120	A	132	MET	0	-0.082	-0.037	27.619	0.004	0.004	0.000	0.000	0.000	0.000
121	A	133	HIS	0	0.017	-0.013	26.438	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.915	-0.950	29.255	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	135	PHE	0	-0.089	-0.032	24.833	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.912	-0.967	30.201	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.851	-0.945	31.163	-0.106	-0.106	0.000	0.000	0.000	0.000
126	A	138	SER	0	-0.046	-0.041	29.944	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	139	GLU	-1	-0.897	-0.939	27.437	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	140	GLN	0	0.047	0.037	26.328	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.029	-0.016	24.826	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	142	VAL	0	0.044	0.019	23.660	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	143	HIS	0	0.015	0.025	21.870	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	144	GLN	0	0.001	-0.014	19.812	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	145	LEU	0	0.002	0.002	18.893	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	146	GLU	-1	-0.910	-0.953	18.349	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	147	ARG	1	0.858	0.919	15.609	0.261	0.261	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.007	-0.004	14.144	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	149	ILE	0	0.005	0.016	14.074	0.006	0.006	0.000	0.000	0.000	0.000
138	A	150	ALA	0	-0.045	-0.026	12.956	0.023	0.023	0.000	0.000	0.000	0.000
139	A	151	ARG	1	0.802	0.901	9.446	0.585	0.585	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.021	0.036	9.453	0.048	0.048	0.000	0.000	0.000	0.000
141	A	153	LEU	0	-0.029	-0.022	10.914	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	154	ALA	0	-0.014	-0.002	13.527	0.010	0.010	0.000	0.000	0.000	0.000
143	A	155	THR	0	0.012	0.002	15.562	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	LEU	0	0.010	0.004	17.973	0.000	0.000	0.000	0.000	0.000	0.000
145	A	157	VAL	0	-0.021	-0.015	21.067	0.005	0.005	0.000	0.000	0.000	0.000
146	A	158	PRO	0	-0.006	0.016	22.630	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	159	ARG	1	0.895	0.927	25.438	0.074	0.074	0.000	0.000	0.000	0.000
148	A	160	GLN	0	0.004	-0.021	29.041	0.005	0.005	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.019	-0.013	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.051	0.025	35.907	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	GLN	0	-0.046	-0.025	33.053	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.912	0.954	33.555	0.046	0.046	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.816	-0.897	31.873	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.876	-0.906	26.421	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	167	ARG	1	0.925	0.966	26.486	0.065	0.065	0.000	0.000	0.000	0.000
156	A	168	TYR	0	0.052	0.032	21.331	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	MET	0	-0.001	0.021	20.113	0.006	0.006	0.000	0.000	0.000	0.000
158	A	170	HIS	0	0.047	0.008	17.989	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	171	LEU	0	-0.017	-0.015	13.175	0.013	0.013	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.016	-0.010	13.359	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	173	GLY	0	0.000	-0.014	15.430	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.833	-0.912	16.397	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	175	PRO	0	-0.021	-0.011	14.823	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	GLU	-1	-0.956	-0.984	17.265	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.932	-0.959	20.521	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.150	-0.082	17.881	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	GLN	0	-0.055	-0.011	20.608	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.976	-0.982	22.385	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)