FMO DATABASE

FMODB ID: 3JMKL

Calculation Name: 2P2E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P2E

Chain ID: A

ChEMBL ID:

UniProt ID: Q1WRG6

Base Structure: X-ray

Registration Date: 2023-09-23

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	119
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1017627.666143
FMO2-HF: Nuclear repulsion	969689.160688
FMO2-HF: Total energy	-47938.505455
FMO2-MP2: Total energy	-48075.656341

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-17.389	-4.702	12.707	-8.009	-17.383	-0.051

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / 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	5	ILE	0	0.041	0.028	3.780	-1.361	0.734	-0.032	-0.979	-1.083	0.001
4	A	6	THR	0	-0.030	-0.006	6.168	0.274	0.274	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.022	-0.020	9.913	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.013	-0.015	12.431	0.076	0.076	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.820	-0.922	15.936	-0.209	-0.209	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.934	-0.970	19.005	-0.193	-0.193	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.057	-0.031	15.340	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.047	0.020	15.992	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.936	0.981	16.990	0.182	0.182	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.835	0.919	18.831	0.273	0.273	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.017	0.000	13.927	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.019	0.023	18.169	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.922	0.949	20.429	0.183	0.183	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.010	0.003	18.093	0.016	0.016	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.030	0.012	15.482	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.942	-0.967	18.181	-0.194	-0.194	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.851	-0.904	20.979	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.039	0.008	20.675	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.065	-0.038	20.856	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.023	-0.006	18.846	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.065	-0.028	13.573	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.006	0.007	11.939	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.016	-0.013	10.149	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.005	0.012	4.848	0.055	0.055	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.762	-0.887	8.020	-0.466	-0.466	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.002	0.010	9.408	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.771	-0.891	11.143	-0.242	-0.242	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.675	-0.834	13.527	-0.290	-0.290	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.004	0.008	16.347	0.027	0.027	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.090	-0.043	15.099	0.027	0.027	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.025	0.005	15.604	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.041	-0.044	17.006	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.062	0.016	15.405	0.008	0.008	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.056	-0.014	17.774	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.847	0.920	19.075	0.197	0.197	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.008	0.004	21.129	0.018	0.018	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.003	0.001	21.275	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.018	-0.019	22.263	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	CYS	0	0.017	0.027	18.869	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.053	0.008	19.669	0.029	0.029	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.018	0.021	18.905	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.067	-0.051	18.060	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.052	-0.037	14.365	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.812	-0.912	13.595	-0.345	-0.345	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.058	-0.027	6.892	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.822	0.908	11.516	0.387	0.387	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.017	-0.005	10.739	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.011	-0.001	12.925	0.067	0.067	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.023	0.014	14.225	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.050	0.025	16.024	0.033	0.033	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.057	0.013	18.517	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.801	0.903	17.896	0.241	0.241	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.906	-0.954	20.187	-0.175	-0.175	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.006	0.017	19.797	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.931	-0.978	19.343	-0.214	-0.214	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.033	0.013	13.583	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.909	0.955	12.917	0.313	0.313	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.974	0.990	13.702	0.137	0.137	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.863	-0.934	13.713	-0.231	-0.231	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.081	-0.047	9.808	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.021	0.003	9.547	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.874	-0.926	4.850	-0.575	-0.438	-0.001	-0.004	-0.132	0.000
65	A	67	VAL	0	-0.044	-0.043	5.923	0.105	0.105	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.005	0.027	2.448	-2.525	-1.172	1.871	-0.758	-2.467	0.001
67	A	69	ASP	-1	-0.955	-0.977	4.022	-0.354	0.037	0.002	-0.057	-0.336	0.000
68	A	70	SER	0	0.006	-0.036	5.986	-0.246	-0.246	0.000	0.000	0.000	0.000
69	A	71	ASN	0	0.013	0.005	8.575	0.059	0.059	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.025	-0.009	11.557	0.095	0.095	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.016	0.017	11.941	0.052	0.052	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.904	0.972	8.787	0.456	0.456	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.056	0.038	6.668	0.163	0.163	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.027	-0.023	6.907	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.022	-0.043	2.438	-2.658	-1.261	1.878	-0.889	-2.386	-0.014
76	A	78	LYS	1	0.842	0.929	7.274	0.443	0.443	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.038	0.025	6.365	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.015	-0.048	6.247	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.015	-0.017	7.129	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.956	0.981	2.214	-2.522	-2.000	3.053	-0.778	-2.798	0.008
81	A	83	MET	0	-0.081	-0.032	4.013	-0.537	-0.284	0.000	-0.060	-0.193	0.000
82	A	84	TYR	0	-0.042	-0.021	6.182	0.080	0.080	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.066	-0.021	2.531	-0.742	-0.974	3.115	-0.617	-2.265	-0.003
84	A	86	ASP	-1	-0.744	-0.895	4.179	-0.333	-0.115	-0.001	-0.037	-0.180	0.000
85	A	87	ASP	-1	-0.919	-0.966	2.372	-4.141	-0.305	2.009	-2.445	-3.400	-0.027
86	A	88	ASN	0	-0.133	-0.081	2.751	-1.855	0.093	0.696	-1.255	-1.388	-0.017
87	A	89	MET	0	0.022	0.024	2.865	-0.431	0.338	0.117	-0.130	-0.755	0.000
88	A	90	LYS	1	0.919	0.960	6.738	0.372	0.372	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.053	0.038	9.050	0.018	0.018	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.052	-0.035	11.840	0.047	0.047	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.026	0.007	15.512	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.089	-0.037	18.862	0.021	0.021	0.000	0.000	0.000	0.000
93	A	95	THR	0	0.047	0.013	21.113	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.014	0.000	24.444	0.019	0.019	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.053	0.030	22.457	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.010	0.004	23.811	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.002	-0.006	19.379	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.018	0.013	14.655	0.017	0.017	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.867	0.952	14.874	0.292	0.292	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.022	0.011	7.803	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.049	-0.024	10.970	0.074	0.074	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.031	0.003	8.135	-0.171	-0.171	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.863	-0.918	8.408	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.062	-0.028	8.142	0.133	0.133	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.035	-0.008	9.030	0.048	0.048	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.021	0.010	11.450	0.034	0.034	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.902	-0.966	11.800	-0.349	-0.349	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.006	0.014	7.443	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.019	0.004	11.822	0.034	0.034	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.001	0.001	13.798	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.027	-0.029	17.027	0.018	0.018	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.002	0.008	11.329	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.012	-0.015	15.376	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.005	-0.019	15.699	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.036	-0.019	17.048	0.036	0.036	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.772	-0.885	18.245	-0.261	-0.261	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.062	-0.025	18.432	0.019	0.019	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.783	0.858	20.803	0.233	0.233	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.964	-0.970	22.740	-0.158	-0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)