FMO DATABASE

FMODB ID: 5J5YZ

Calculation Name: 2PWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PWJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6KBB1

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	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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1586372.725725
FMO2-HF: Nuclear repulsion	1525510.520639
FMO2-HF: Total energy	-60862.205085
FMO2-MP2: Total energy	-61043.196981

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:10:LEU)

Summations of interaction energy for fragment #1(A:10: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.
-22.605	-19.717	8.766	-5.803	-5.852	-0.066

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.067

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	12	ALA	0	-0.062	-0.023	3.778	0.514	1.755	-0.008	-0.525	-0.709	0.002
4	A	13	ALA	0	-0.003	-0.014	6.302	0.618	0.618	0.000	0.000	0.000	0.000
5	A	14	SER	0	-0.022	-0.025	8.270	0.096	0.096	0.000	0.000	0.000	0.000
6	A	15	ASN	0	0.015	0.017	5.697	0.190	0.190	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.024	0.004	7.956	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	17	SER	0	0.034	0.019	7.651	-0.121	-0.121	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.041	-0.021	8.376	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	19	GLN	0	0.073	0.054	5.243	0.381	0.381	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.904	0.960	8.362	0.234	0.234	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.003	-0.004	10.324	0.040	0.040	0.000	0.000	0.000	0.000
13	A	22	ARG	1	0.908	0.942	12.207	0.498	0.498	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.001	0.026	15.117	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	24	TRP	0	-0.117	-0.087	16.921	0.047	0.047	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.976	-1.006	21.376	-0.263	-0.263	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.716	-0.803	24.542	-0.251	-0.251	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.016	-0.021	28.036	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.070	-0.036	30.212	0.010	0.010	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.869	-0.920	31.087	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	30	SER	0	0.001	-0.019	30.901	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.864	0.919	29.159	0.164	0.164	0.000	0.000	0.000	0.000
23	A	32	PHE	0	0.008	-0.001	26.423	0.004	0.004	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.010	0.039	25.134	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.017	-0.015	20.091	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.058	0.030	19.939	0.024	0.024	0.000	0.000	0.000	0.000
27	A	36	PRO	0	-0.004	0.001	17.022	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	37	VAL	0	0.055	0.015	11.800	0.022	0.022	0.000	0.000	0.000	0.000
29	A	38	ASN	0	-0.020	-0.010	14.337	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.850	-0.920	16.398	-0.195	-0.195	0.000	0.000	0.000	0.000
31	A	40	ILE	0	-0.025	0.000	16.941	0.021	0.021	0.000	0.000	0.000	0.000
32	A	41	PHE	0	-0.025	-0.023	13.900	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.758	0.842	16.865	0.102	0.102	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.906	-0.953	18.168	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.897	0.962	19.763	0.196	0.196	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.857	0.939	19.692	0.053	0.053	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.014	-0.006	17.911	0.003	0.003	0.000	0.000	0.000	0.000
38	A	47	VAL	0	-0.015	0.009	18.567	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.003	0.003	14.837	0.001	0.001	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.002	-0.010	17.607	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.036	0.035	16.833	0.001	0.001	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.053	-0.051	17.852	0.044	0.044	0.000	0.000	0.000	0.000
43	A	52	PRO	0	0.043	0.024	19.122	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.057	0.023	20.111	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.024	0.014	22.788	0.029	0.029	0.000	0.000	0.000	0.000
46	A	55	TYR	0	-0.004	-0.028	26.070	0.005	0.005	0.000	0.000	0.000	0.000
47	A	56	THR	0	0.011	0.004	24.369	0.006	0.006	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.013	-0.015	26.698	0.007	0.007	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.014	0.019	25.685	0.011	0.011	0.000	0.000	0.000	0.000
50	A	59	CYS	0	0.009	0.025	24.165	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	60	SER	0	0.015	0.033	26.175	0.003	0.003	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.055	-0.048	29.259	0.010	0.010	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.908	0.950	27.519	0.145	0.145	0.000	0.000	0.000	0.000
54	A	63	HIS	0	-0.007	0.016	20.719	0.007	0.007	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.058	0.031	25.572	0.004	0.004	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.025	0.012	27.421	0.006	0.006	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.012	0.004	28.115	0.008	0.008	0.000	0.000	0.000	0.000
58	A	67	TYR	0	0.027	-0.011	21.978	0.012	0.012	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.829	0.942	27.776	0.140	0.140	0.000	0.000	0.000	0.000
60	A	69	HIS	0	0.008	-0.013	30.665	0.008	0.008	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.069	-0.032	29.519	0.022	0.022	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.066	0.041	28.319	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.884	-0.940	30.322	-0.086	-0.086	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.881	0.923	30.732	0.078	0.078	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.013	0.007	24.420	0.004	0.004	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.880	0.930	27.909	0.129	0.129	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.030	0.000	29.759	0.007	0.007	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.828	0.912	26.889	0.067	0.067	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.041	-0.030	27.292	0.005	0.005	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.047	-0.011	23.140	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.804	-0.887	23.555	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	81	SER	0	0.016	0.021	22.035	0.006	0.006	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.012	-0.007	22.611	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	83	ILE	0	-0.022	-0.010	17.734	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	CYS	0	-0.019	0.011	20.481	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.026	0.016	15.482	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.044	-0.001	18.348	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.045	0.008	14.074	0.009	0.009	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.030	-0.019	18.320	0.025	0.025	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.782	-0.860	21.417	-0.303	-0.303	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.018	-0.007	22.885	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	91	TYR	0	-0.011	-0.007	24.634	0.017	0.017	0.000	0.000	0.000	0.000
83	A	92	THR	0	-0.054	-0.056	26.246	0.025	0.025	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.028	-0.012	22.491	0.013	0.013	0.000	0.000	0.000	0.000
85	A	94	ASN	0	0.096	0.071	25.913	0.017	0.017	0.000	0.000	0.000	0.000
86	A	95	ALA	0	-0.024	0.000	28.830	0.014	0.014	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.036	-0.025	24.666	0.009	0.009	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.022	0.007	27.774	0.011	0.011	0.000	0.000	0.000	0.000
89	A	98	GLU	-1	-0.843	-0.915	29.721	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.891	0.959	33.027	0.144	0.144	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.088	-0.056	28.744	0.010	0.010	0.000	0.000	0.000	0.000
92	A	101	GLN	0	-0.001	0.000	33.267	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.026	0.009	29.281	0.006	0.006	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.893	0.937	29.436	0.168	0.168	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.907	-0.943	30.746	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.069	-0.036	30.963	0.007	0.007	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.053	-0.041	24.853	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.876	-0.927	23.747	-0.218	-0.218	0.000	0.000	0.000	0.000
99	A	108	PHE	0	-0.028	-0.037	23.258	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	109	TYR	0	0.074	0.023	19.510	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.028	0.005	20.291	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.732	-0.902	13.854	-0.906	-0.906	0.000	0.000	0.000	0.000
103	A	112	PHE	0	0.015	-0.027	16.828	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	113	ASP	-1	-0.841	-0.872	14.575	-0.593	-0.593	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.002	-0.009	14.073	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.121	-0.095	10.992	-0.228	-0.228	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.025	0.018	9.482	-0.249	-0.249	0.000	0.000	0.000	0.000
108	A	117	HIS	0	0.053	0.010	8.985	-0.203	-0.203	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.894	0.959	8.378	0.701	0.701	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.111	-0.054	5.050	-0.692	-0.692	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.003	0.002	3.896	-1.125	-0.880	0.001	-0.070	-0.176	0.000
112	A	121	GLU	-1	-0.870	-0.940	1.971	-21.728	-20.326	8.773	-5.208	-4.967	-0.068
113	A	122	LEU	0	-0.025	-0.008	6.313	0.770	0.770	0.000	0.000	0.000	0.000
114	A	123	THR	0	-0.041	-0.030	9.525	0.282	0.282	0.000	0.000	0.000	0.000
115	A	124	THR	0	-0.010	-0.008	10.856	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.829	-0.905	13.527	-0.433	-0.433	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.044	-0.014	16.414	0.066	0.066	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.045	-0.014	19.716	0.039	0.039	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.060	-0.020	22.017	0.031	0.031	0.000	0.000	0.000	0.000
120	A	129	GLY	0	-0.037	-0.018	23.246	0.024	0.024	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.057	-0.030	24.877	0.011	0.011	0.000	0.000	0.000	0.000
122	A	131	LEU	0	-0.045	-0.007	22.018	0.001	0.001	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.015	0.001	20.963	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.012	0.011	14.228	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	134	ARG	1	0.873	0.931	16.504	0.446	0.446	0.000	0.000	0.000	0.000
126	A	135	SER	0	0.053	0.034	13.943	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.896	-0.951	11.688	-0.548	-0.548	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.765	0.860	14.859	0.296	0.296	0.000	0.000	0.000	0.000
129	A	138	TRP	0	-0.017	-0.011	12.721	0.007	0.007	0.000	0.000	0.000	0.000
130	A	139	SER	0	0.014	-0.007	16.325	0.020	0.020	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.019	0.010	14.038	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	141	TYR	0	-0.003	0.008	16.000	0.009	0.009	0.000	0.000	0.000	0.000
133	A	142	VAL	0	-0.025	-0.023	13.366	0.010	0.010	0.000	0.000	0.000	0.000
134	A	143	VAL	0	0.012	0.010	15.849	0.018	0.018	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.821	-0.874	16.397	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	145	GLY	0	0.022	0.010	13.546	0.017	0.017	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.843	0.890	11.838	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.023	-0.013	9.827	0.017	0.017	0.000	0.000	0.000	0.000
139	A	148	LYN	0	0.032	0.045	12.434	0.089	0.089	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.012	0.009	15.274	0.051	0.051	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.012	0.010	9.976	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.049	-0.016	14.129	0.120	0.120	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.045	0.011	11.253	-0.080	-0.080	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.740	-0.836	14.647	-0.121	-0.121	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.943	-0.960	15.614	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	155	SER	0	0.058	0.025	16.752	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.059	0.021	16.851	0.014	0.014	0.000	0.000	0.000	0.000
148	A	157	SER	0	-0.046	-0.020	19.012	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.859	-0.924	21.525	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.065	-0.046	21.786	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.811	0.898	22.266	0.117	0.117	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.002	-0.016	18.052	0.020	0.020	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.061	-0.044	18.821	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.020	0.015	20.458	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.012	0.009	23.614	0.001	0.001	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.836	-0.932	25.495	-0.117	-0.117	0.000	0.000	0.000	0.000
157	A	166	THR	0	0.010	0.004	21.853	0.016	0.016	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.028	0.021	18.621	0.018	0.018	0.000	0.000	0.000	0.000
159	A	168	LEU	0	0.013	0.007	22.169	0.015	0.015	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.052	-0.018	25.420	0.013	0.013	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.014	-0.010	19.209	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	171	ILE	0	-0.058	-0.004	22.019	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)