FMO DATABASE

FMODB ID: N18ZQ

Calculation Name: 2B2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2A

Chain ID: A

ChEMBL ID:

UniProt ID: O77448

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	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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1857605.341904
FMO2-HF: Nuclear repulsion	1788465.694069
FMO2-HF: Total energy	-69139.647835
FMO2-MP2: Total energy	-69344.474842

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:MET)

Summations of interaction energy for fragment #1(A:13: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.
-2.864	-0.656	-0.001	-1.159	-1.047	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.007

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	THR	0	-0.064	-0.020	3.820	-0.865	1.212	-0.014	-1.101	-0.962	0.005
4	A	16	ARG	1	0.939	1.004	6.445	1.206	1.206	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.983	0.985	10.039	0.690	0.690	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.817	-0.913	12.589	-0.842	-0.842	0.000	0.000	0.000	0.000
7	A	19	ASP	-1	-0.865	-0.939	9.683	-1.017	-1.017	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.020	-0.006	8.422	0.018	0.018	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.006	-0.009	10.588	0.167	0.167	0.000	0.000	0.000	0.000
10	A	22	THR	0	-0.021	-0.003	13.926	0.095	0.095	0.000	0.000	0.000	0.000
11	A	23	VAL	0	-0.019	-0.006	10.025	0.113	0.113	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.020	-0.025	12.071	0.100	0.100	0.000	0.000	0.000	0.000
13	A	25	LYN	0	-0.009	0.005	14.391	0.070	0.070	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.072	-0.038	15.278	0.112	0.112	0.000	0.000	0.000	0.000
15	A	27	ILE	0	-0.066	-0.027	12.662	0.066	0.066	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.005	-0.011	17.242	0.004	0.004	0.000	0.000	0.000	0.000
17	A	29	ALA	0	-0.032	-0.019	18.355	0.013	0.013	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.027	-0.010	14.139	0.004	0.004	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.896	0.947	18.679	0.190	0.190	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.032	0.005	20.564	0.009	0.009	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.036	0.008	16.260	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	34	SER	0	-0.016	0.003	18.377	0.053	0.053	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.015	0.000	18.075	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	36	LEU	0	0.046	0.000	18.527	0.042	0.042	0.000	0.000	0.000	0.000
25	A	37	TYR	0	0.012	0.005	20.285	0.043	0.043	0.000	0.000	0.000	0.000
26	A	38	GLU	-1	-0.872	-0.959	23.264	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	39	PHE	0	-0.012	0.010	22.339	0.024	0.024	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.009	0.004	23.442	0.027	0.027	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.015	0.013	26.014	0.026	0.026	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.007	0.001	27.373	0.020	0.020	0.000	0.000	0.000	0.000
31	A	43	THR	0	-0.074	-0.056	26.495	0.017	0.017	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.945	-0.982	29.379	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	45	LYS	1	0.753	0.878	27.263	0.214	0.214	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.050	-0.021	26.858	0.003	0.003	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.042	0.007	30.764	0.003	0.003	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.002	-0.001	32.359	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.041	-0.033	33.233	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.001	0.013	31.368	0.006	0.006	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.946	-0.963	32.178	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.020	-0.019	26.978	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.799	-0.897	25.270	-0.293	-0.293	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.043	0.012	26.342	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	55	GLN	0	-0.063	-0.028	20.968	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	56	PHE	0	0.011	-0.009	21.551	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	57	GLN	0	0.002	0.008	22.291	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.822	-0.900	19.156	-0.547	-0.547	0.000	0.000	0.000	0.000
47	A	59	PHE	0	-0.025	0.004	15.628	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.007	0.000	18.264	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.004	0.007	20.167	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.118	-0.070	16.181	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.003	0.015	14.623	-0.168	-0.168	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.040	-0.011	13.249	0.091	0.091	0.000	0.000	0.000	0.000
53	A	65	ILE	0	-0.010	-0.002	13.821	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.022	0.001	14.590	0.025	0.025	0.000	0.000	0.000	0.000
55	A	67	SER	0	0.054	0.034	16.389	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.854	-0.911	18.730	-0.233	-0.233	0.000	0.000	0.000	0.000
57	A	69	GLN	0	0.024	0.006	20.623	0.018	0.018	0.000	0.000	0.000	0.000
58	A	70	ASN	0	0.001	0.006	23.094	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.026	0.011	22.478	0.020	0.020	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.036	0.020	25.951	0.004	0.004	0.000	0.000	0.000	0.000
61	A	73	GLU	-1	-0.826	-0.921	27.643	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.073	-0.037	27.423	0.005	0.005	0.000	0.000	0.000	0.000
63	A	75	TYR	0	-0.045	-0.055	23.439	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.832	0.945	28.311	0.170	0.170	0.000	0.000	0.000	0.000
65	A	77	GLN	0	-0.055	-0.016	31.429	0.013	0.013	0.000	0.000	0.000	0.000
66	A	87	MET	0	0.024	0.020	28.155	0.006	0.006	0.000	0.000	0.000	0.000
67	A	88	THR	0	-0.081	-0.047	24.875	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	89	ILE	0	0.038	0.006	20.300	0.004	0.004	0.000	0.000	0.000	0.000
69	A	90	LYS	1	0.948	0.963	21.386	0.110	0.110	0.000	0.000	0.000	0.000
70	A	91	GLN	0	0.089	0.057	22.467	0.003	0.003	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.023	0.025	23.376	0.005	0.005	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.006	-0.011	17.684	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	94	ASP	-1	-0.886	-0.940	20.762	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.825	-0.911	22.430	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	96	SER	0	-0.094	-0.056	20.434	0.001	0.001	0.000	0.000	0.000	0.000
76	A	97	ILE	0	-0.010	-0.023	17.364	0.000	0.000	0.000	0.000	0.000	0.000
77	A	98	ILE	0	-0.010	0.008	20.532	0.019	0.019	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.032	-0.008	23.621	0.012	0.012	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.088	-0.024	17.543	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	101	GLY	0	-0.010	-0.001	21.728	0.010	0.010	0.000	0.000	0.000	0.000
81	A	102	ASN	0	-0.023	-0.025	23.014	0.016	0.016	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.927	0.981	19.542	0.135	0.135	0.000	0.000	0.000	0.000
83	A	104	GLN	0	0.017	0.011	16.704	0.048	0.048	0.000	0.000	0.000	0.000
84	A	105	ASN	0	-0.023	-0.022	12.624	0.033	0.033	0.000	0.000	0.000	0.000
85	A	106	TYR	0	0.045	0.053	12.271	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.015	-0.004	8.001	0.109	0.109	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.002	-0.018	10.456	0.040	0.040	0.000	0.000	0.000	0.000
88	A	109	GLN	0	0.009	-0.005	13.496	0.037	0.037	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.048	-0.020	8.184	0.096	0.096	0.000	0.000	0.000	0.000
90	A	111	GLY	0	0.018	0.010	12.420	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	112	THR	0	0.000	-0.001	13.966	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.005	0.013	17.274	0.035	0.035	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.013	-0.011	20.728	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	115	ILE	0	-0.005	-0.003	23.271	0.011	0.011	0.000	0.000	0.000	0.000
95	A	116	GLY	0	-0.006	0.001	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	117	PHE	0	-0.010	-0.021	27.403	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	118	TYR	0	-0.008	0.004	26.603	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	119	VAL	0	0.016	0.000	20.021	0.011	0.011	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.960	-0.961	21.948	0.068	0.068	0.000	0.000	0.000	0.000
100	A	121	TYR	0	0.081	0.015	16.878	0.002	0.002	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.885	-0.960	17.963	0.038	0.038	0.000	0.000	0.000	0.000
102	A	123	ASN	0	-0.024	0.019	17.328	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	124	ILE	0	-0.067	-0.052	15.332	0.038	0.038	0.000	0.000	0.000	0.000
104	A	125	ASN	0	-0.066	-0.034	13.444	0.090	0.090	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.025	-0.001	11.619	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	127	SER	0	-0.013	0.000	14.585	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.944	0.974	9.284	0.542	0.542	0.000	0.000	0.000	0.000
108	A	129	GLN	0	0.068	0.028	10.162	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	130	THR	0	0.019	0.003	10.813	0.010	0.010	0.000	0.000	0.000	0.000
110	A	131	LEU	0	0.016	0.024	13.298	0.022	0.022	0.000	0.000	0.000	0.000
111	A	132	TYR	0	0.014	0.008	15.709	0.043	0.043	0.000	0.000	0.000	0.000
112	A	133	SER	0	-0.027	-0.020	16.574	0.035	0.035	0.000	0.000	0.000	0.000
113	A	134	SER	0	0.030	-0.001	18.549	0.003	0.003	0.000	0.000	0.000	0.000
114	A	135	ASN	0	0.053	0.030	17.517	0.053	0.053	0.000	0.000	0.000	0.000
115	A	136	PHE	0	0.081	0.022	14.522	0.008	0.008	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.915	0.977	19.538	0.250	0.250	0.000	0.000	0.000	0.000
117	A	138	ASN	0	-0.009	-0.002	22.813	0.037	0.037	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.005	0.005	19.292	0.009	0.009	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.012	-0.005	22.995	0.013	0.013	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.052	-0.034	24.328	0.023	0.023	0.000	0.000	0.000	0.000
121	A	142	ILE	0	-0.022	0.002	26.023	0.010	0.010	0.000	0.000	0.000	0.000
122	A	143	PHE	0	-0.007	-0.001	21.540	0.002	0.002	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.070	0.051	26.798	0.016	0.016	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.869	-0.961	27.138	-0.139	-0.139	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.928	-0.969	26.511	-0.137	-0.137	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.767	-0.873	26.056	-0.203	-0.203	0.000	0.000	0.000	0.000
127	A	148	PHE	0	-0.008	-0.013	19.477	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	149	LYS	1	0.800	0.875	21.689	0.105	0.105	0.000	0.000	0.000	0.000
129	A	150	TYR	0	0.053	0.028	21.635	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	151	PHE	0	0.040	0.046	17.873	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	152	LEU	0	-0.062	-0.037	16.346	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	153	ILE	0	-0.066	-0.028	16.490	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.842	-0.910	17.983	-0.244	-0.244	0.000	0.000	0.000	0.000
134	A	155	PHE	0	-0.043	-0.022	16.739	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	156	LEU	0	-0.093	-0.018	11.002	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	157	VAL	0	0.010	-0.004	12.201	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	158	PHE	0	-0.001	-0.014	7.680	-0.208	-0.208	0.000	0.000	0.000	0.000
138	A	159	THR	0	0.023	0.005	10.150	0.222	0.222	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.857	0.927	9.958	0.427	0.427	0.000	0.000	0.000	0.000
140	A	161	VAL	0	-0.040	-0.028	7.637	0.159	0.159	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.899	-0.946	9.198	-0.828	-0.828	0.000	0.000	0.000	0.000
142	A	163	GLN	0	-0.017	-0.021	11.924	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	164	ASN	0	-0.059	-0.039	12.192	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.071	0.044	8.694	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	166	TYR	0	-0.087	-0.081	8.213	0.244	0.244	0.000	0.000	0.000	0.000
146	A	167	LEU	0	0.025	0.011	3.516	-1.616	-1.485	0.013	-0.058	-0.085	0.000
147	A	168	GLN	0	-0.036	-0.023	5.596	0.519	0.519	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.063	-0.049	7.497	0.111	0.111	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.015	0.007	10.153	0.192	0.192	0.000	0.000	0.000	0.000
150	A	171	GLY	0	0.148	0.089	11.845	-0.139	-0.139	0.000	0.000	0.000	0.000
151	A	172	VAL	0	-0.031	-0.013	12.049	0.011	0.011	0.000	0.000	0.000	0.000
152	A	173	CYS	0	-0.014	-0.014	8.232	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.075	0.028	7.333	0.120	0.120	0.000	0.000	0.000	0.000
154	A	175	ASN	0	-0.035	-0.016	7.326	0.151	0.151	0.000	0.000	0.000	0.000
155	A	176	GLN	0	-0.009	0.003	9.099	0.186	0.186	0.000	0.000	0.000	0.000
156	A	177	TYR	0	-0.012	-0.032	12.082	0.038	0.038	0.000	0.000	0.000	0.000
157	A	178	PHE	0	0.010	0.010	11.101	0.047	0.047	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.016	-0.018	12.176	0.103	0.103	0.000	0.000	0.000	0.000
159	A	180	VAL	0	0.001	0.007	14.384	0.046	0.046	0.000	0.000	0.000	0.000
160	A	181	GLN	0	0.026	0.033	16.188	0.021	0.021	0.000	0.000	0.000	0.000
161	A	182	VAL	0	-0.043	-0.031	15.405	0.032	0.032	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.880	0.959	16.329	0.097	0.097	0.000	0.000	0.000	0.000
163	A	184	GLN	0	-0.019	-0.026	16.800	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	185	LYS	1	0.911	0.954	17.685	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	186	LYS	1	1.014	0.995	18.278	-0.290	-0.290	0.000	0.000	0.000	0.000
166	A	187	TRP	0	0.057	0.040	12.452	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	188	TYR	0	-0.001	0.001	16.245	0.053	0.053	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.926	0.948	10.951	-0.756	-0.756	0.000	0.000	0.000	0.000
169	A	190	ASN	0	-0.020	-0.006	10.851	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	191	ASN	0	0.092	0.069	6.164	-0.060	-0.060	0.000	0.000	0.000	0.000

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