FMO DATABASE

FMODB ID: KG9K3

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	OptAll
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	-950546.956199
FMO2-HF: Nuclear repulsion	889906.145427
FMO2-HF: Total energy	-60640.810772
FMO2-MP2: Total energy	-60815.761721

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.
-1.87	1.605	0.397	-1.592	-2.28	0

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 : 0.036 / q_NPA : 0.021

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].
3	A	11	VAL	0	0.006	0.000	2.955	-1.954	1.365	0.399	-1.573	-2.145
4	A	12	ALA	0	-0.010	-0.003	4.725	0.100	0.162	-0.001	-0.008	-0.053
5	A	13	ASP	-1	-0.801	-0.892	8.027	-0.228	-0.228	0.000	0.000	0.000
6	A	14	ILE	0	0.037	0.020	8.877	-0.068	-0.068	0.000	0.000	0.000
7	A	15	ARG	1	0.812	0.871	10.780	0.127	0.127	0.000	0.000	0.000
8	A	16	GLN	0	-0.019	-0.027	5.414	-0.086	-0.086	0.000	0.000	0.000
9	A	17	ALA	0	0.005	0.006	6.295	-0.079	-0.079	0.000	0.000	0.000
10	A	18	GLU	-1	-0.828	-0.877	7.874	-0.134	-0.134	0.000	0.000	0.000
11	A	19	GLY	0	0.009	0.002	8.037	0.043	0.043	0.000	0.000	0.000
12	A	20	ALA	0	0.029	0.010	4.232	-0.037	0.057	-0.001	-0.011	-0.082
13	A	21	LEU	0	0.001	-0.004	5.826	0.085	0.085	0.000	0.000	0.000
14	A	22	ALA	0	-0.013	0.002	9.337	0.071	0.071	0.000	0.000	0.000
15	A	23	GLU	-1	-0.962	-0.971	5.709	0.483	0.483	0.000	0.000	0.000
16	A	24	ILE	0	0.051	0.019	5.655	0.082	0.082	0.000	0.000	0.000
17	A	25	ALA	0	0.017	0.013	9.436	0.062	0.062	0.000	0.000	0.000
18	A	26	THR	0	-0.096	-0.067	11.958	0.023	0.023	0.000	0.000	0.000
19	A	27	ILE	0	-0.009	-0.004	9.335	0.043	0.043	0.000	0.000	0.000
20	A	28	ASP	-1	-0.858	-0.932	12.605	-0.015	-0.015	0.000	0.000	0.000
21	A	29	ARG	1	0.846	0.929	14.784	-0.031	-0.031	0.000	0.000	0.000
22	A	30	LYS	1	0.809	0.882	15.505	-0.159	-0.159	0.000	0.000	0.000
23	A	31	VAL	0	0.006	0.006	14.690	0.005	0.005	0.000	0.000	0.000
24	A	32	GLY	0	0.074	0.039	17.596	-0.004	-0.004	0.000	0.000	0.000
25	A	33	GLU	-1	-0.829	-0.899	20.359	0.140	0.140	0.000	0.000	0.000
26	A	34	ILE	0	-0.024	-0.003	18.427	0.001	0.001	0.000	0.000	0.000
27	A	35	GLU	-1	-0.917	-0.969	20.589	0.066	0.066	0.000	0.000	0.000
28	A	36	ALA	0	-0.019	0.003	23.430	-0.009	-0.009	0.000	0.000	0.000
29	A	37	GLN	0	0.010	-0.004	24.247	-0.001	-0.001	0.000	0.000	0.000
30	A	38	MET	0	-0.032	-0.006	24.212	0.000	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.045	-0.045	26.659	-0.009	-0.009	0.000	0.000	0.000
32	A	40	GLU	-1	-0.913	-0.937	29.599	0.065	0.065	0.000	0.000	0.000
33	A	41	ALA	0	-0.001	-0.004	30.656	-0.004	-0.004	0.000	0.000	0.000
34	A	42	ILE	0	-0.020	-0.014	29.463	-0.004	-0.004	0.000	0.000	0.000
35	A	43	ASP	-1	-0.818	-0.902	33.151	0.036	0.036	0.000	0.000	0.000
36	A	44	ALA	0	0.012	0.006	35.283	-0.004	-0.004	0.000	0.000	0.000
37	A	45	ALA	0	-0.085	-0.046	36.099	-0.002	-0.002	0.000	0.000	0.000
38	A	46	LYS	1	0.868	0.924	33.852	-0.043	-0.043	0.000	0.000	0.000
39	A	47	ALA	0	0.021	0.017	39.282	-0.003	-0.003	0.000	0.000	0.000
40	A	48	ARG	1	0.924	0.956	38.426	-0.061	-0.061	0.000	0.000	0.000
41	A	49	ALA	0	0.028	0.015	41.786	-0.002	-0.002	0.000	0.000	0.000
42	A	50	SER	0	0.033	0.028	43.378	-0.003	-0.003	0.000	0.000	0.000
43	A	51	GLN	0	-0.011	0.006	45.272	-0.001	-0.001	0.000	0.000	0.000
44	A	52	LYS	1	0.883	0.928	46.685	-0.040	-0.040	0.000	0.000	0.000
45	A	53	SER	0	-0.002	-0.012	46.765	-0.002	-0.002	0.000	0.000	0.000
46	A	54	ALA	0	0.033	0.026	49.312	-0.002	-0.002	0.000	0.000	0.000
47	A	55	PRO	0	0.012	-0.002	51.045	-0.002	-0.002	0.000	0.000	0.000
48	A	56	LEU	0	0.007	0.006	51.974	-0.001	-0.001	0.000	0.000	0.000
49	A	57	LEU	0	-0.014	-0.010	49.491	-0.001	-0.001	0.000	0.000	0.000
50	A	58	ALA	0	0.009	0.012	54.064	-0.001	-0.001	0.000	0.000	0.000
51	A	59	ARG	1	0.847	0.891	56.754	-0.020	-0.020	0.000	0.000	0.000
52	A	60	ARG	1	0.850	0.903	55.385	-0.020	-0.020	0.000	0.000	0.000
53	A	61	LYS	1	0.780	0.878	57.548	-0.014	-0.014	0.000	0.000	0.000
54	A	62	GLU	-1	-0.767	-0.858	59.387	0.017	0.017	0.000	0.000	0.000
55	A	63	LEU	0	-0.028	-0.009	61.211	-0.001	-0.001	0.000	0.000	0.000
56	A	64	GLU	-1	-0.825	-0.881	58.684	0.015	0.015	0.000	0.000	0.000
57	A	65	ASP	-1	-0.784	-0.887	62.385	0.012	0.012	0.000	0.000	0.000
58	A	66	GLY	0	0.002	0.013	64.705	-0.001	-0.001	0.000	0.000	0.000
59	A	67	VAL	0	-0.006	-0.007	65.575	-0.001	-0.001	0.000	0.000	0.000
60	A	68	ALA	0	-0.008	0.001	65.259	-0.001	-0.001	0.000	0.000	0.000
61	A	69	THR	0	-0.017	-0.020	67.370	-0.001	-0.001	0.000	0.000	0.000
62	A	70	PHE	0	0.022	0.021	70.322	0.000	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.007	-0.003	69.439	0.000	0.000	0.000	0.000	0.000
64	A	72	THR	0	-0.088	-0.075	69.997	-0.001	-0.001	0.000	0.000	0.000
65	A	73	LEU	0	-0.018	-0.004	72.665	-0.001	-0.001	0.000	0.000	0.000
66	A	74	ASN	0	0.010	-0.004	75.329	0.000	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.854	0.954	70.869	-0.008	-0.008	0.000	0.000	0.000
68	A	76	THR	0	-0.029	-0.031	75.632	0.000	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.877	-0.924	78.885	0.009	0.009	0.000	0.000	0.000
70	A	78	MET	0	0.040	0.046	72.014	0.000	0.000	0.000	0.000	0.000
71	A	79	PHE	0	-0.078	-0.046	70.653	0.000	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.901	0.954	75.236	-0.008	-0.008	0.000	0.000	0.000
73	A	81	ASP	-1	-0.742	-0.816	76.916	0.009	0.009	0.000	0.000	0.000
74	A	82	ARG	1	0.740	0.818	73.097	-0.010	-0.010	0.000	0.000	0.000
75	A	83	LYS	1	0.910	0.964	70.365	-0.009	-0.009	0.000	0.000	0.000
76	A	84	SER	0	0.004	-0.017	67.702	0.000	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.019	0.024	69.693	0.000	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.830	-0.913	66.699	0.017	0.017	0.000	0.000	0.000
79	A	87	LEU	0	-0.001	-0.009	67.230	0.000	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.009	0.023	67.142	0.001	0.001	0.000	0.000	0.000
81	A	89	PHE	0	-0.050	-0.039	62.775	0.001	0.001	0.000	0.000	0.000
82	A	90	GLY	0	0.003	0.008	62.028	0.001	0.001	0.000	0.000	0.000
83	A	91	THR	0	-0.058	-0.036	63.456	-0.001	-0.001	0.000	0.000	0.000
84	A	92	ILE	0	-0.008	0.006	64.198	0.000	0.000	0.000	0.000	0.000
85	A	93	GLY	0	0.050	0.000	66.541	0.000	0.000	0.000	0.000	0.000
86	A	94	PHE	0	-0.006	-0.005	66.992	0.000	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.963	0.977	60.152	-0.011	-0.011	0.000	0.000	0.000
88	A	96	LEU	0	0.017	0.017	65.519	0.000	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.007	-0.018	61.199	0.001	0.001	0.000	0.000	0.000
90	A	98	THR	0	0.007	0.007	62.965	0.000	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.001	0.003	58.090	0.000	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.007	0.010	59.875	0.000	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.010	0.001	59.253	0.000	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.056	-0.036	58.320	0.000	0.000	0.000	0.000	0.000
95	A	103	MET	0	0.038	0.015	61.213	0.000	0.000	0.000	0.000	0.000
96	A	104	SER	0	0.018	-0.007	63.716	-0.001	-0.001	0.000	0.000	0.000
97	A	105	LYS	1	0.939	0.977	64.172	0.005	0.005	0.000	0.000	0.000
98	A	106	ILE	0	-0.018	-0.005	62.037	-0.001	-0.001	0.000	0.000	0.000
99	A	107	THR	0	0.033	-0.011	56.979	0.001	0.001	0.000	0.000	0.000
100	A	108	LYS	1	1.051	1.020	51.038	0.007	0.007	0.000	0.000	0.000
101	A	109	ASP	-1	-0.815	-0.890	53.580	-0.011	-0.011	0.000	0.000	0.000
102	A	110	MET	0	0.016	0.029	56.420	0.000	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.041	-0.021	59.047	0.000	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.008	-0.002	53.716	0.000	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.805	-0.872	58.092	-0.015	-0.015	0.000	0.000	0.000
106	A	114	ARG	1	0.929	0.969	60.150	0.007	0.007	0.000	0.000	0.000
107	A	115	LEU	0	-0.011	-0.004	59.040	0.000	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.883	0.928	54.919	0.015	0.015	0.000	0.000	0.000
109	A	117	GLN	0	-0.067	-0.049	60.812	-0.001	-0.001	0.000	0.000	0.000
110	A	118	PHE	0	-0.076	-0.036	64.437	0.000	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.038	0.030	62.583	0.000	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.040	-0.011	61.219	0.000	0.000	0.000	0.000	0.000
113	A	121	SER	0	-0.005	-0.014	57.354	0.000	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.842	-0.925	56.647	-0.010	-0.010	0.000	0.000	0.000
115	A	123	GLY	0	-0.060	-0.025	57.388	0.001	0.001	0.000	0.000	0.000
116	A	124	ILE	0	-0.071	-0.036	53.506	0.000	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.914	0.952	49.806	0.007	0.007	0.000	0.000	0.000
118	A	126	ILE	0	0.015	0.007	47.990	0.000	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.791	0.870	40.278	0.026	0.026	0.000	0.000	0.000
120	A	128	GLU	-1	-0.889	-0.938	44.133	-0.025	-0.025	0.000	0.000	0.000
121	A	129	ASP	-1	-0.825	-0.901	38.472	-0.034	-0.034	0.000	0.000	0.000
122	A	130	VAL	0	0.006	0.014	37.912	0.000	0.000	0.000	0.000	0.000
123	A	131	ASN	0	0.012	0.006	38.436	-0.004	-0.004	0.000	0.000	0.000
124	A	132	LYS	1	0.899	0.917	32.328	0.053	0.053	0.000	0.000	0.000
125	A	133	GLU	-1	-0.798	-0.885	35.348	-0.055	-0.055	0.000	0.000	0.000
126	A	134	ALA	0	-0.021	-0.007	37.832	-0.001	-0.001	0.000	0.000	0.000
127	A	135	MET	0	-0.020	-0.001	37.665	-0.002	-0.002	0.000	0.000	0.000
128	A	136	GLN	0	-0.010	-0.011	33.971	-0.003	-0.003	0.000	0.000	0.000
129	A	137	GLY	0	0.005	0.012	36.689	-0.003	-0.003	0.000	0.000	0.000
130	A	138	TRP	0	-0.027	-0.009	39.531	0.003	0.003	0.000	0.000	0.000
131	A	139	PRO	0	0.013	0.022	39.009	-0.004	-0.004	0.000	0.000	0.000
132	A	140	ASP	-1	-0.729	-0.884	35.448	-0.086	-0.086	0.000	0.000	0.000
133	A	141	GLU	-1	-0.834	-0.923	38.554	-0.065	-0.065	0.000	0.000	0.000
134	A	142	ARG	1	0.880	0.944	41.800	0.052	0.052	0.000	0.000	0.000
135	A	143	LEU	0	-0.045	-0.006	36.155	0.002	0.002	0.000	0.000	0.000
136	A	144	GLU	-1	-0.923	-0.955	39.438	-0.058	-0.058	0.000	0.000	0.000
137	A	145	MET	0	0.002	-0.001	40.309	0.003	0.003	0.000	0.000	0.000
138	A	146	VAL	0	-0.084	-0.040	40.653	0.004	0.004	0.000	0.000	0.000
139	A	147	GLY	0	-0.015	0.004	39.684	0.001	0.001	0.000	0.000	0.000
140	A	148	LEU	0	-0.077	-0.040	35.776	-0.003	-0.003	0.000	0.000	0.000
141	A	149	LYS	1	0.988	0.977	31.214	0.094	0.094	0.000	0.000	0.000
142	A	150	ARG	1	0.805	0.887	31.759	0.080	0.080	0.000	0.000	0.000
143	A	151	ARG	1	0.855	0.923	23.224	0.135	0.135	0.000	0.000	0.000
144	A	152	THR	0	0.034	0.022	26.579	-0.004	-0.004	0.000	0.000	0.000
145	A	153	THR	0	-0.063	-0.057	20.599	-0.001	-0.001	0.000	0.000	0.000
146	A	154	ASP	-1	-0.873	-0.905	20.154	-0.250	-0.250	0.000	0.000	0.000
147	A	155	ALA	0	-0.032	-0.030	17.305	-0.013	-0.013	0.000	0.000	0.000
148	A	156	PHE	0	0.001	0.009	9.391	0.000	0.000	0.000	0.000	0.000
149	A	157	TYR	0	-0.043	-0.014	13.990	0.006	0.006	0.000	0.000	0.000
150	A	158	ILE	0	-0.003	-0.004	8.588	-0.039	-0.039	0.000	0.000	0.000
151	A	159	GLU	-1	-0.936	-0.971	13.006	-0.127	-0.127	0.000	0.000	0.000
152	A	160	ILE	0	-0.017	0.002	12.430	-0.002	-0.002	0.000	0.000	0.000
153	A	161	ASN	0	-0.013	-0.002	15.819	0.029	0.029	0.000	0.000	0.000

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