FMO DATABASE

FMODB ID: 6N6ZZ

Calculation Name: 3B48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B48

Chain ID: A

ChEMBL ID:

UniProt ID: Q835L8

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1080484.04459
FMO2-HF: Nuclear repulsion	1029775.630576
FMO2-HF: Total energy	-50708.414014
FMO2-MP2: Total energy	-50853.479369

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-15.475	-7.451	9.472	-4.946	-12.551	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.013

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	3	ALA	0	0.047	0.037	3.808	0.244	2.266	0.048	-0.726	-1.344	0.000
4	A	4	ASP	-1	-0.775	-0.877	5.290	-0.134	-0.084	0.000	-0.019	-0.031	0.000
5	A	5	ILE	0	-0.038	-0.014	8.636	0.133	0.133	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.003	-0.002	11.092	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.027	-0.010	14.034	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.046	0.026	17.204	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.003	-0.050	19.935	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.015	0.006	23.475	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.013	-0.006	26.070	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.980	0.996	24.644	-0.083	-0.083	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.022	-0.014	25.173	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.007	0.004	22.842	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.007	-0.016	20.290	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.809	-0.873	20.564	0.077	0.077	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.016	0.013	22.217	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.018	-0.019	17.418	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.835	0.906	17.136	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.949	-0.970	18.155	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.063	-0.033	18.934	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.026	-0.024	13.564	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.843	-0.910	15.691	0.051	0.051	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.040	-0.017	16.793	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.128	-0.048	17.583	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.011	-0.005	12.750	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.071	0.062	13.139	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.077	-0.076	8.938	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.917	-0.924	10.030	0.074	0.074	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-1.005	-1.019	7.428	0.929	0.929	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.002	5.975	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.017	0.005	8.914	0.072	0.072	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.001	0.001	11.426	0.038	0.038	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.006	-0.015	13.003	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.022	-0.031	16.385	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.058	-0.048	16.781	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.005	0.007	20.743	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.054	-0.022	23.428	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.074	-0.016	26.213	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.079	0.024	27.952	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.908	-0.949	28.971	0.057	0.057	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.002	0.000	29.175	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.099	-0.069	30.263	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.034	-0.026	29.864	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.048	-0.034	29.132	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.002	25.697	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.862	-0.947	24.772	0.098	0.098	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.001	0.010	22.472	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.013	0.011	21.910	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	LYS	1	1.000	1.021	20.951	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.029	0.002	16.661	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.027	0.009	17.622	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.919	-0.948	18.816	0.167	0.167	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.028	-0.026	14.845	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.080	-0.040	12.807	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.055	-0.027	15.222	0.025	0.025	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.964	-0.980	17.946	0.199	0.199	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.075	-0.010	12.576	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.904	-0.948	10.831	0.526	0.526	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.040	-0.041	11.507	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.945	-0.971	7.661	0.906	0.906	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.866	0.926	6.038	-0.420	-0.420	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.860	-0.924	2.220	-1.047	-0.665	2.325	-0.677	-2.030	-0.003
64	A	64	PHE	0	0.021	0.003	5.621	-0.091	-0.077	-0.001	-0.006	-0.007	0.000
65	A	65	LEU	0	-0.018	-0.006	5.834	-0.169	-0.089	-0.001	-0.002	-0.076	0.000
66	A	66	ILE	0	0.012	-0.002	9.424	-0.115	-0.115	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.020	0.008	10.896	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.051	0.017	15.540	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.796	-0.864	19.276	0.029	0.029	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.055	-0.037	22.434	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	-0.003	24.449	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.005	0.005	25.849	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.049	0.023	22.024	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.036	0.039	20.945	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.033	0.014	21.428	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.059	-0.024	23.078	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.025	-0.021	17.649	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.919	-0.943	18.080	0.077	0.077	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.000	19.921	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.009	-0.018	18.524	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.018	-0.006	13.312	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.893	-0.952	17.276	0.072	0.072	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.148	-0.054	20.385	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.053	-0.007	14.526	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.909	-0.956	17.295	0.098	0.098	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.925	-0.974	16.019	0.060	0.060	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.944	-0.975	13.771	0.114	0.114	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.033	-0.051	12.015	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.007	-0.010	11.727	0.050	0.050	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.913	0.969	8.117	0.177	0.177	0.000	0.000	0.000	0.000
91	A	91	HIS	1	0.853	0.933	6.101	-0.523	-0.523	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.001	0.007	7.926	0.291	0.291	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.798	0.879	5.371	-0.690	-0.690	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.034	0.031	9.992	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.016	-0.006	10.516	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.943	-0.954	13.247	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.010	-0.012	14.957	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.034	-0.006	16.884	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.016	0.007	17.784	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.006	-0.003	17.680	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.847	-0.937	17.570	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.048	0.027	15.378	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	0.010	13.223	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.015	-0.012	12.589	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.007	0.004	12.961	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.008	-0.011	8.974	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.041	0.020	8.060	-0.266	-0.266	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.038	-0.009	8.925	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.058	-0.013	7.575	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.048	0.010	4.596	-0.345	-0.239	-0.001	-0.010	-0.095	0.000
111	A	111	GLY	0	0.030	0.046	3.984	-1.467	-1.335	-0.001	-0.052	-0.079	0.000
112	A	112	VAL	0	-0.142	-0.078	6.383	0.387	0.387	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.031	-0.022	5.380	0.325	0.325	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.912	-0.945	2.297	-8.338	-6.314	2.298	-1.631	-2.691	0.000
115	A	115	ASP	-1	-0.896	-0.961	2.504	-5.403	-3.909	1.630	-0.869	-2.255	-0.028
116	A	116	LEU	0	0.039	0.003	2.375	-0.839	0.073	3.018	-0.833	-3.097	0.000
117	A	117	THR	0	-0.030	-0.023	4.035	0.279	0.430	0.011	0.011	-0.174	0.000
118	A	118	GLN	0	-0.004	-0.020	7.139	0.302	0.302	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.005	0.018	3.303	-0.291	0.366	0.146	-0.132	-0.672	0.000
120	A	120	LEU	0	-0.011	-0.011	6.869	0.101	0.101	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.004	0.019	9.638	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.915	-0.960	11.058	-0.370	-0.370	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.020	-0.007	11.490	0.045	0.045	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.049	-0.040	12.974	0.041	0.041	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.121	-0.051	15.475	0.035	0.035	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.024	0.033	15.900	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.020	-0.005	17.911	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.874	0.948	21.316	0.118	0.118	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.875	0.912	23.151	0.069	0.069	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.008	0.005	25.823	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.008	-0.006	27.724	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.022	0.016	30.036	0.002	0.002	0.000	0.000	0.000	0.000

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