FMO DATABASE

FMODB ID: 98RL2

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1016891.607842
FMO2-HF: Nuclear repulsion	968951.790836
FMO2-HF: Total energy	-47939.817006
FMO2-MP2: Total energy	-48076.910555

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.
-12.895	-0.548	12.698	-8.065	-16.979	-0.059

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 : -0.024 / q_NPA : -0.011

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	0.020	0.008	3.864	-1.377	0.246	-0.019	-0.758	-0.846	0.002
4	A	6	THR	0	-0.022	-0.006	6.774	0.291	0.291	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.007	-0.014	10.516	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.007	-0.030	12.859	0.046	0.046	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.857	-0.933	16.395	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.840	-0.897	19.366	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.016	-0.013	15.798	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.019	0.010	16.403	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.827	0.899	17.503	0.109	0.109	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.842	0.926	19.345	0.200	0.200	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.022	0.000	14.007	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.017	0.027	18.236	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.900	0.950	20.451	0.112	0.112	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.036	-0.015	18.026	0.005	0.005	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.042	0.014	16.031	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.896	-0.944	18.769	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.837	-0.893	21.776	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.027	0.005	21.053	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.062	-0.033	21.897	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.012	0.021	18.902	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.052	-0.033	13.814	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.013	0.017	12.245	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.016	-0.016	10.814	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.005	0.003	4.887	0.026	0.026	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.767	-0.868	8.352	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.000	-0.005	9.415	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.776	-0.891	11.375	-0.212	-0.212	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.676	-0.828	13.605	-0.286	-0.286	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.004	0.014	16.468	0.020	0.020	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.069	-0.038	14.624	0.025	0.025	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.024	0.011	15.802	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.019	-0.026	16.802	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.062	0.020	15.559	0.009	0.009	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.006	0.015	18.078	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.794	0.900	19.230	0.180	0.180	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.001	0.010	21.292	0.014	0.014	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.020	0.016	21.622	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.033	-0.016	22.757	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.012	0.001	19.902	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.028	-0.012	19.163	0.024	0.024	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.010	0.005	18.686	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.105	-0.061	17.816	0.017	0.017	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.067	-0.034	14.265	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.788	-0.882	13.485	-0.350	-0.350	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.034	-0.010	7.002	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.781	0.867	11.465	0.325	0.325	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.018	-0.012	10.755	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.006	0.005	13.082	0.054	0.054	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.050	-0.019	14.479	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.033	0.021	16.767	0.019	0.019	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.045	0.011	19.153	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.810	0.900	18.039	0.125	0.125	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.861	-0.929	20.448	-0.114	-0.114	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.002	0.020	20.172	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.832	-0.913	18.480	-0.170	-0.170	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.035	0.014	13.461	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.777	0.888	11.753	0.274	0.274	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.818	0.898	14.236	0.152	0.152	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.829	-0.905	13.889	-0.192	-0.192	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.041	-0.051	10.295	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.041	0.020	9.433	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.820	-0.860	4.820	-0.645	-0.519	-0.001	-0.004	-0.120	0.000
65	A	67	VAL	0	-0.015	-0.030	5.779	0.093	0.093	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.020	0.025	2.302	-2.038	-0.967	1.916	-0.704	-2.283	0.000
67	A	69	ASP	-1	-0.807	-0.881	4.544	0.246	0.535	-0.001	-0.032	-0.257	0.000
68	A	70	SER	0	0.012	-0.014	6.509	-0.230	-0.230	0.000	0.000	0.000	0.000
69	A	71	ASN	0	-0.006	-0.007	9.196	0.047	0.047	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.023	-0.007	12.204	0.039	0.039	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.015	0.016	12.362	0.021	0.021	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.782	0.883	8.282	0.057	0.057	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.037	0.027	7.041	0.088	0.088	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.003	-0.010	7.587	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.014	-0.044	2.657	-2.008	-0.375	0.881	-0.604	-1.909	-0.008
76	A	78	LYS	1	0.829	0.931	7.560	0.394	0.394	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.026	0.027	6.217	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.046	-0.072	6.342	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.016	-0.026	7.024	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.902	0.927	2.182	-1.380	-0.701	2.567	-0.650	-2.597	0.003
81	A	83	MET	0	-0.078	-0.029	3.941	-0.603	-0.361	0.000	-0.046	-0.196	0.000
82	A	84	TYR	0	-0.033	-0.015	6.000	0.095	0.095	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.036	-0.004	2.459	-0.851	-0.577	2.294	-0.525	-2.043	-0.002
84	A	86	ASP	-1	-0.720	-0.840	4.349	-0.690	-0.409	0.000	-0.053	-0.228	0.000
85	A	87	ASP	-1	-0.865	-0.926	2.401	-2.535	1.374	2.030	-2.551	-3.388	-0.026
86	A	88	ASN	0	-0.078	-0.060	2.386	-0.490	0.903	2.673	-1.967	-2.098	-0.027
87	A	89	MET	0	0.026	0.033	2.791	-0.747	0.080	0.358	-0.171	-1.014	-0.001
88	A	90	LYS	1	0.930	0.976	7.012	0.350	0.350	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.035	0.022	9.383	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.026	-0.020	12.012	0.072	0.072	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.018	0.004	15.781	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.032	-0.008	18.777	0.017	0.017	0.000	0.000	0.000	0.000
93	A	95	THR	0	0.027	-0.004	21.245	0.007	0.007	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.017	0.004	24.221	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.002	-0.007	22.493	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.030	0.022	23.580	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.002	0.011	19.208	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.013	0.004	14.846	0.016	0.016	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.783	0.893	14.934	0.239	0.239	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.010	0.006	7.409	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.026	0.002	10.702	0.058	0.058	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.007	-0.006	7.990	-0.166	-0.166	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.887	-0.928	8.338	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.117	-0.074	7.758	0.193	0.193	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.037	-0.034	8.679	0.012	0.012	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.036	-0.003	11.313	0.041	0.041	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.842	-0.939	12.023	-0.326	-0.326	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.016	-0.001	6.995	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	111	MET	0	0.002	0.025	11.159	0.027	0.027	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.010	0.015	13.423	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.016	-0.031	16.488	0.027	0.027	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.002	0.014	11.500	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.025	0.002	15.157	0.014	0.014	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.001	-0.017	15.518	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.059	-0.015	17.310	0.015	0.015	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.789	-0.889	18.392	-0.188	-0.188	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.011	-0.011	19.036	0.013	0.013	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.758	0.844	21.203	0.156	0.156	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.975	-0.975	23.356	-0.106	-0.106	0.000	0.000	0.000	0.000

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