FMO DATABASE

FMODB ID: R89Q8

Calculation Name: 2P2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q72CZ5

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-947777.330664
FMO2-HF: Nuclear repulsion	887139.623107
FMO2-HF: Total energy	-60637.707557
FMO2-MP2: Total energy	-60812.770356

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:VAL)

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

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.
-2.112	-0.081	0.912	-0.701	-2.242	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.005

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	11	VAL	0	-0.006	0.004	2.510	-0.947	0.865	0.912	-0.662	-2.063	-0.002
4	A	12	ALA	0	-0.010	0.003	4.264	0.119	0.252	0.001	-0.032	-0.102	0.000
5	A	13	ASP	-1	-0.889	-0.933	7.850	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	14	ILE	0	0.052	0.010	9.097	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.964	0.987	10.953	0.143	0.143	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.005	-0.027	5.978	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.002	0.017	6.257	-0.249	-0.249	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.940	-0.996	7.909	-0.375	-0.375	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.004	0.026	7.745	0.042	0.042	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.089	0.039	4.456	-0.064	0.022	-0.001	-0.007	-0.077	0.000
13	A	21	LEU	0	-0.038	-0.020	6.134	0.072	0.072	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.021	0.000	9.261	0.118	0.118	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.957	-0.984	6.069	-0.479	-0.479	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.015	0.018	6.353	0.085	0.085	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.014	0.009	9.688	0.096	0.096	0.000	0.000	0.000	0.000
18	A	26	THR	0	-0.054	-0.044	11.739	0.103	0.103	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.045	-0.029	9.837	0.085	0.085	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.851	-0.932	13.053	-0.405	-0.405	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.870	0.935	15.438	0.284	0.284	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.992	1.001	14.245	0.149	0.149	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.107	0.043	15.681	0.026	0.026	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.029	0.025	18.009	0.025	0.025	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-1.020	-1.000	20.520	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.033	-0.029	18.667	0.023	0.023	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.997	-1.014	20.979	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	36	ALA	0	-0.061	-0.006	24.120	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	GLN	0	0.034	0.003	25.352	0.015	0.015	0.000	0.000	0.000	0.000
30	A	38	MET	0	-0.028	0.004	25.312	0.012	0.012	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.008	-0.031	28.094	0.009	0.009	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.874	-0.913	30.343	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.023	-0.010	31.123	0.007	0.007	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.050	-0.043	30.312	0.006	0.006	0.000	0.000	0.000	0.000
35	A	43	ASP	-1	-0.911	-0.940	33.824	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.013	0.009	35.772	0.003	0.003	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.073	-0.036	36.725	0.004	0.004	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.944	0.960	35.831	0.058	0.058	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.050	0.036	39.788	0.001	0.001	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.973	0.973	39.882	0.019	0.019	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.063	-0.020	42.377	0.002	0.002	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.017	-0.010	43.968	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	GLN	0	0.006	0.027	45.675	0.002	0.002	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.933	0.952	47.314	0.014	0.014	0.000	0.000	0.000	0.000
45	A	53	SER	0	-0.005	-0.008	48.208	0.001	0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.062	0.052	50.184	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.032	0.001	51.690	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.002	0.001	52.158	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.029	-0.017	50.147	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.001	0.019	54.638	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.943	0.967	57.245	0.012	0.012	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.903	0.940	55.760	0.017	0.017	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.935	0.984	58.334	0.021	0.021	0.000	0.000	0.000	0.000
54	A	62	GLU	-1	-0.868	-0.942	60.044	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.072	-0.024	61.085	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.925	-0.977	59.014	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.859	-0.941	62.881	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.010	0.009	65.091	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.024	-0.008	66.325	0.001	0.001	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.014	0.002	66.086	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.013	-0.016	68.183	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.011	0.016	71.181	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.047	0.012	70.260	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	THR	0	-0.084	-0.059	70.802	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.003	0.000	73.393	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.030	0.033	75.751	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.910	0.964	72.914	0.014	0.014	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.072	-0.057	76.357	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.881	-0.933	79.400	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	78	MET	0	0.001	0.026	72.669	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	PHE	0	-0.019	-0.032	70.879	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.840	0.920	75.693	0.009	0.009	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.735	-0.816	77.350	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.786	0.871	73.519	0.007	0.007	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.949	0.980	70.667	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	SER	0	-0.030	-0.042	68.187	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.028	0.024	70.205	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.867	-0.927	68.171	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.015	0.000	67.531	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.006	0.013	67.271	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	PHE	0	-0.054	-0.045	62.878	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.003	0.005	62.224	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.040	-0.009	63.747	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	ILE	0	0.027	0.027	64.616	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	93	GLY	0	-0.006	-0.027	66.932	0.001	0.001	0.000	0.000	0.000	0.000
86	A	94	PHE	0	-0.018	-0.007	67.419	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.965	0.980	60.454	0.017	0.017	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.013	0.008	66.594	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.019	-0.005	61.882	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.004	0.001	63.682	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	GLN	0	0.005	-0.009	58.157	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.024	0.020	60.875	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.006	-0.003	60.138	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.061	-0.029	59.254	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	MET	0	0.046	0.018	62.091	0.001	0.001	0.000	0.000	0.000	0.000
96	A	104	SER	0	0.028	0.001	64.726	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.947	0.964	64.701	0.025	0.025	0.000	0.000	0.000	0.000
98	A	106	ILE	0	-0.035	-0.001	62.553	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	107	THR	0	0.074	0.026	57.868	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	LYS	1	1.054	1.000	52.333	0.042	0.042	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.842	-0.919	54.267	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	110	MET	0	-0.061	-0.017	57.081	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.012	-0.002	59.832	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.029	0.018	54.532	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.802	-0.865	58.746	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.926	0.960	60.638	0.030	0.030	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.035	-0.008	59.718	0.001	0.001	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.904	0.943	55.375	0.041	0.041	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.052	-0.042	61.464	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	PHE	0	-0.069	-0.032	64.894	0.001	0.001	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.007	0.016	63.171	0.001	0.001	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.038	-0.010	61.657	0.000	0.000	0.000	0.000	0.000	0.000
113	A	121	SER	0	-0.008	-0.017	57.673	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.839	-0.926	57.464	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.061	-0.028	58.100	0.000	0.000	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.077	-0.040	54.064	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.935	0.963	50.572	0.038	0.038	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.019	0.017	48.827	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.946	0.960	40.940	0.068	0.068	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.967	-0.972	45.120	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.915	-0.970	38.953	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	130	VAL	0	-0.038	0.004	38.608	0.002	0.002	0.000	0.000	0.000	0.000
123	A	131	ASN	0	0.077	0.030	39.118	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.951	0.951	31.852	0.129	0.129	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.898	-0.955	36.506	-0.108	-0.108	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.015	0.002	38.361	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	MET	0	-0.041	-0.007	37.734	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	GLN	0	0.003	-0.011	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	137	GLY	0	0.011	0.018	36.874	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	TRP	0	-0.052	-0.023	39.565	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.047	0.033	38.837	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.840	-0.952	35.371	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.855	-0.926	38.378	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.930	0.968	41.675	0.073	0.073	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.050	-0.013	36.158	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.920	-0.952	39.278	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	145	MET	0	-0.013	-0.005	40.218	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.076	-0.034	40.698	0.003	0.003	0.000	0.000	0.000	0.000
139	A	147	GLY	0	-0.032	0.000	39.885	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.047	-0.027	36.017	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.975	0.977	30.607	0.122	0.122	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.861	0.922	31.331	0.111	0.111	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.949	0.982	24.818	0.198	0.198	0.000	0.000	0.000	0.000
144	A	152	THR	0	-0.016	-0.030	26.689	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.044	-0.016	20.202	0.007	0.007	0.000	0.000	0.000	0.000
146	A	154	ASP	-1	-0.868	-0.925	19.874	-0.290	-0.290	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.053	-0.032	17.156	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	156	PHE	0	-0.024	-0.009	8.854	0.014	0.014	0.000	0.000	0.000	0.000
149	A	157	TYR	0	-0.016	-0.013	14.260	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.009	0.010	8.138	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.948	-0.999	12.557	-0.318	-0.318	0.000	0.000	0.000	0.000
152	A	160	ILE	0	-0.015	0.004	12.529	0.025	0.025	0.000	0.000	0.000	0.000
153	A	161	ASN	0	-0.004	0.015	15.560	0.044	0.044	0.000	0.000	0.000	0.000

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