FMO DATABASE

FMODB ID: YVR92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1587317.886081
FMO2-HF: Nuclear repulsion	1526454.852513
FMO2-HF: Total energy	-60863.033567
FMO2-MP2: Total energy	-61043.93591

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.
-18.185	-18.273	12.586	-6.4	-6.097	-0.069

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 : -0.077 / q_NPA : -0.062

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	-0.041	-0.017	3.883	0.815	1.814	-0.005	-0.405	-0.589	0.001
4	A	13	ALA	0	0.011	-0.001	6.475	0.531	0.531	0.000	0.000	0.000	0.000
5	A	14	SER	0	-0.057	-0.034	8.667	0.086	0.086	0.000	0.000	0.000	0.000
6	A	15	ASN	0	0.033	0.028	6.158	0.116	0.116	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.024	0.006	8.532	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	17	SER	0	0.052	0.014	7.487	-0.187	-0.187	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.038	0.008	9.078	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	19	GLN	0	0.033	0.021	5.206	0.408	0.408	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.921	0.953	8.309	0.125	0.125	0.000	0.000	0.000	0.000
12	A	21	ALA	0	0.015	0.005	10.090	0.029	0.029	0.000	0.000	0.000	0.000
13	A	22	ARG	1	0.857	0.926	11.910	0.403	0.403	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.013	0.020	15.359	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	24	TRP	0	-0.037	-0.021	16.967	0.037	0.037	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.814	-0.924	21.736	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.838	-0.888	24.717	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.001	-0.012	28.054	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.057	-0.047	30.192	0.008	0.008	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.863	-0.920	31.093	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.025	-0.025	31.158	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.878	0.929	28.867	0.133	0.133	0.000	0.000	0.000	0.000
23	A	32	PHE	0	0.005	0.007	26.015	0.004	0.004	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.003	0.023	24.717	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.028	-0.024	19.672	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.033	0.034	20.013	0.018	0.018	0.000	0.000	0.000	0.000
27	A	36	PRO	0	-0.002	0.003	16.956	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	37	VAL	0	0.047	0.014	11.827	0.014	0.014	0.000	0.000	0.000	0.000
29	A	38	ASN	0	-0.030	-0.020	14.114	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.845	-0.919	16.349	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	40	ILE	0	-0.019	0.014	17.046	0.017	0.017	0.000	0.000	0.000	0.000
32	A	41	PHE	0	-0.011	-0.021	13.846	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.779	0.864	17.128	0.077	0.077	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.913	-0.966	18.387	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.904	0.963	20.229	0.165	0.165	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.849	0.930	19.890	0.054	0.054	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.007	-0.002	18.109	0.003	0.003	0.000	0.000	0.000	0.000
38	A	47	VAL	0	-0.018	-0.004	18.729	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.012	0.008	14.896	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	49	PHE	0	-0.015	-0.015	18.014	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.071	0.035	17.223	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.020	-0.016	18.195	0.028	0.028	0.000	0.000	0.000	0.000
43	A	52	PRO	0	0.065	0.045	19.100	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.046	0.017	20.248	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.016	0.034	22.565	0.020	0.020	0.000	0.000	0.000	0.000
46	A	55	TYR	0	-0.003	-0.020	25.867	0.005	0.005	0.000	0.000	0.000	0.000
47	A	56	THR	0	0.016	0.022	24.150	0.007	0.007	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.032	-0.012	26.961	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.033	0.025	25.480	0.007	0.007	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.027	0.001	24.291	0.000	0.000	0.000	0.000	0.000	0.000
51	A	60	SER	0	0.004	0.016	26.231	0.001	0.001	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.040	-0.013	29.461	0.008	0.008	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.882	0.922	27.303	0.132	0.132	0.000	0.000	0.000	0.000
54	A	63	HIS	0	-0.036	0.002	20.627	0.006	0.006	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.066	0.035	25.599	0.001	0.001	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.006	0.004	27.309	0.005	0.005	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.004	-0.005	28.144	0.007	0.007	0.000	0.000	0.000	0.000
58	A	67	TYR	0	0.029	0.004	22.093	0.009	0.009	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.825	0.919	27.762	0.120	0.120	0.000	0.000	0.000	0.000
60	A	69	HIS	0	-0.013	-0.008	30.892	0.008	0.008	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.055	-0.045	29.352	0.020	0.020	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.067	0.059	28.220	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.859	-0.936	30.219	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.860	0.923	30.805	0.077	0.077	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.016	0.005	24.573	0.003	0.003	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.836	0.900	27.948	0.109	0.109	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.008	0.007	29.904	0.006	0.006	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.844	0.932	26.796	0.065	0.065	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.020	-0.011	27.380	0.002	0.002	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.043	-0.016	23.235	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.811	-0.887	23.726	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.005	0.006	22.489	0.004	0.004	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.001	0.000	22.799	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	83	ILE	0	-0.035	-0.008	18.034	0.006	0.006	0.000	0.000	0.000	0.000
75	A	84	CYS	0	-0.025	-0.001	20.809	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.018	0.007	15.858	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.016	0.000	18.198	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.046	0.005	13.614	0.011	0.011	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.026	-0.032	18.044	0.025	0.025	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.770	-0.854	20.824	-0.261	-0.261	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.042	0.016	22.842	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	TYR	0	-0.039	-0.022	24.553	0.012	0.012	0.000	0.000	0.000	0.000
83	A	92	THR	0	-0.034	-0.050	26.496	0.018	0.018	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.020	-0.008	22.638	0.010	0.010	0.000	0.000	0.000	0.000
85	A	94	ASN	0	0.043	0.033	26.090	0.012	0.012	0.000	0.000	0.000	0.000
86	A	95	ALA	0	-0.001	-0.007	28.768	0.011	0.011	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.033	-0.019	24.685	0.007	0.007	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.011	0.007	28.005	0.010	0.010	0.000	0.000	0.000	0.000
89	A	98	GLU	-1	-0.792	-0.882	30.104	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.875	0.950	33.457	0.119	0.119	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.062	-0.045	28.951	0.008	0.008	0.000	0.000	0.000	0.000
92	A	101	GLN	0	-0.032	-0.014	33.571	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.011	0.011	29.359	0.005	0.005	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.872	0.914	29.485	0.138	0.138	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.891	-0.929	30.886	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.001	-0.004	31.052	0.004	0.004	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.056	-0.030	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.855	-0.909	23.426	-0.187	-0.187	0.000	0.000	0.000	0.000
99	A	108	PHE	0	-0.013	-0.037	23.780	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	109	TYR	0	0.028	-0.003	19.509	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	110	GLY	0	-0.013	-0.014	20.177	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.751	-0.901	13.657	-0.749	-0.749	0.000	0.000	0.000	0.000
103	A	112	PHE	0	0.024	0.005	16.788	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	113	ASP	-1	-0.840	-0.881	14.152	-0.461	-0.461	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.009	-0.021	13.821	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.095	-0.072	10.711	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.040	0.016	9.282	-0.195	-0.195	0.000	0.000	0.000	0.000
108	A	117	HIS	0	0.024	0.006	9.017	-0.179	-0.179	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.880	0.943	8.009	0.528	0.528	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.120	-0.069	4.980	-0.585	-0.585	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.014	-0.011	4.346	-0.526	-0.344	-0.001	-0.026	-0.155	0.000
112	A	121	GLU	-1	-0.827	-0.916	1.859	-18.287	-19.556	12.592	-5.969	-5.353	-0.070
113	A	122	LEU	0	-0.009	0.018	6.047	0.737	0.737	0.000	0.000	0.000	0.000
114	A	123	THR	0	-0.066	-0.046	9.419	0.226	0.226	0.000	0.000	0.000	0.000
115	A	124	THR	0	-0.001	-0.004	10.714	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.816	-0.894	13.530	-0.363	-0.363	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.015	-0.007	16.655	0.047	0.047	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.012	-0.017	20.060	0.040	0.040	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.062	-0.033	22.218	0.026	0.026	0.000	0.000	0.000	0.000
120	A	129	GLY	0	-0.036	-0.015	23.637	0.022	0.022	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.067	-0.035	25.318	0.004	0.004	0.000	0.000	0.000	0.000
122	A	131	LEU	0	-0.031	-0.001	22.131	0.001	0.001	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.019	0.004	20.697	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.014	0.004	14.033	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	134	ARG	1	0.802	0.893	16.190	0.398	0.398	0.000	0.000	0.000	0.000
126	A	135	SER	0	0.030	0.006	13.969	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.812	-0.912	11.632	-0.466	-0.466	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.737	0.843	14.631	0.279	0.279	0.000	0.000	0.000	0.000
129	A	138	TRP	0	-0.028	-0.023	12.825	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	139	SER	0	0.007	-0.008	16.454	0.028	0.028	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.034	0.017	14.215	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	141	TYR	0	0.009	0.008	16.218	0.019	0.019	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.003	0.005	13.670	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	VAL	0	0.014	0.004	16.038	0.023	0.023	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.807	-0.874	16.757	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	145	GLY	0	0.021	0.009	13.810	0.021	0.021	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.787	0.880	11.869	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	147	VAL	0	0.009	0.004	10.041	0.026	0.026	0.000	0.000	0.000	0.000
139	A	148	LYN	0	-0.017	0.007	12.648	0.077	0.077	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.000	0.004	15.690	0.046	0.046	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.005	0.001	10.331	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.049	-0.010	14.626	0.101	0.101	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.050	0.006	11.603	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.755	-0.844	15.004	-0.112	-0.112	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.934	-0.961	15.823	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	155	SER	0	0.042	0.012	17.356	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.044	0.019	16.851	0.019	0.019	0.000	0.000	0.000	0.000
148	A	157	SER	0	-0.040	-0.013	18.994	0.004	0.004	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.850	-0.908	21.632	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.077	-0.062	22.379	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.837	0.912	22.147	0.111	0.111	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.028	-0.024	18.290	0.018	0.018	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.044	-0.038	18.972	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.024	0.018	20.413	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.014	0.010	23.442	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.827	-0.922	25.483	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	166	THR	0	0.002	0.011	21.906	0.015	0.015	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.010	0.013	18.843	0.017	0.017	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.019	-0.014	22.427	0.012	0.012	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.019	-0.006	25.626	0.011	0.011	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.016	-0.003	19.491	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	171	ILE	0	-0.057	-0.008	22.042	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)