FMO DATABASE

FMODB ID: 4JY6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1586427.216851
FMO2-HF: Nuclear repulsion	1525566.309868
FMO2-HF: Total energy	-60860.906983
FMO2-MP2: Total energy	-61041.994994

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.
-20.722	-15.217	3.921	-4.531	-4.895	-0.048

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 : -0.080 / q_NPA : -0.055

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	-0.047	-0.015	3.778	0.400	1.705	-0.009	-0.552	-0.744	0.003
4	A	13	ALA	0	0.010	-0.008	6.296	0.630	0.630	0.000	0.000	0.000	0.000
5	A	14	SER	0	-0.047	-0.038	8.157	0.149	0.149	0.000	0.000	0.000	0.000
6	A	15	ASN	0	0.047	0.032	6.114	0.238	0.238	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.021	-0.006	7.908	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	17	SER	0	-0.004	0.006	7.240	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.055	-0.032	7.823	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	19	GLN	0	0.122	0.086	4.502	0.389	0.515	-0.001	-0.013	-0.112	0.000
11	A	20	LYS	1	0.879	0.945	8.024	0.180	0.180	0.000	0.000	0.000	0.000
12	A	21	ALA	0	0.004	-0.001	10.283	0.038	0.038	0.000	0.000	0.000	0.000
13	A	22	ARG	1	0.914	0.943	12.063	0.458	0.458	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.005	0.020	14.672	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	24	TRP	0	-0.203	-0.047	16.689	0.042	0.042	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.890	-0.970	21.047	-0.283	-0.283	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.839	-0.871	24.132	-0.236	-0.236	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.008	-0.015	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.053	-0.038	29.885	0.009	0.009	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.909	-0.931	30.816	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	30	SER	0	0.011	-0.008	30.690	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.823	0.882	28.971	0.164	0.164	0.000	0.000	0.000	0.000
23	A	32	PHE	0	0.014	0.005	26.249	0.004	0.004	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.002	0.034	25.042	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.005	-0.008	19.874	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.091	0.046	19.293	0.027	0.027	0.000	0.000	0.000	0.000
27	A	36	PRO	0	-0.037	-0.018	16.627	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	37	VAL	0	0.069	0.019	11.447	0.021	0.021	0.000	0.000	0.000	0.000
29	A	38	ASN	0	-0.033	-0.016	14.258	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.857	-0.923	15.980	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	40	ILE	0	-0.046	-0.012	16.625	0.015	0.015	0.000	0.000	0.000	0.000
32	A	41	PHE	0	-0.031	-0.031	13.966	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.841	0.929	15.810	0.107	0.107	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.918	-0.971	17.745	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.897	0.967	19.279	0.201	0.201	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.876	0.939	19.183	0.069	0.069	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.011	-0.007	17.477	0.006	0.006	0.000	0.000	0.000	0.000
38	A	47	VAL	0	-0.023	0.007	18.316	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.003	0.002	14.373	0.007	0.007	0.000	0.000	0.000	0.000
40	A	49	PHE	0	-0.002	-0.008	16.968	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.033	0.033	16.095	0.006	0.006	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.058	-0.048	17.105	0.045	0.045	0.000	0.000	0.000	0.000
43	A	52	PRO	0	0.052	0.027	18.900	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.054	0.010	19.994	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.030	0.019	22.167	0.030	0.030	0.000	0.000	0.000	0.000
46	A	55	TYR	0	-0.031	-0.032	25.461	0.005	0.005	0.000	0.000	0.000	0.000
47	A	56	THR	0	0.033	0.001	24.318	0.007	0.007	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.007	-0.020	26.648	0.006	0.006	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.004	0.000	25.459	0.012	0.012	0.000	0.000	0.000	0.000
50	A	59	CYS	0	0.060	0.052	23.927	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.026	0.013	25.909	0.004	0.004	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.056	-0.027	28.881	0.010	0.010	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.947	0.981	27.366	0.173	0.173	0.000	0.000	0.000	0.000
54	A	63	HIS	0	0.007	0.018	20.170	0.012	0.012	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.056	0.031	24.910	0.003	0.003	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.007	0.003	26.648	0.006	0.006	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.014	0.003	27.510	0.009	0.009	0.000	0.000	0.000	0.000
58	A	67	TYR	0	0.033	0.002	21.509	0.014	0.014	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.908	0.977	27.113	0.145	0.145	0.000	0.000	0.000	0.000
60	A	69	HIS	0	-0.011	-0.022	29.917	0.009	0.009	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.067	-0.033	29.062	0.023	0.023	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.070	0.043	27.899	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.873	-0.939	29.845	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.898	0.944	30.674	0.089	0.089	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.023	0.010	23.898	0.003	0.003	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.926	0.973	27.716	0.141	0.141	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.032	-0.003	29.519	0.008	0.008	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.874	0.943	26.715	0.087	0.087	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.046	-0.024	27.266	0.004	0.004	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.040	-0.008	22.877	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.828	-0.899	22.943	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.003	-0.006	22.003	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.004	-0.001	22.017	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	83	ILE	0	0.007	0.001	17.476	0.004	0.004	0.000	0.000	0.000	0.000
75	A	84	CYS	0	-0.023	0.006	19.781	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.029	0.019	14.899	0.003	0.003	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.039	-0.003	17.720	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.037	0.012	13.685	0.012	0.012	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.026	-0.003	17.833	0.028	0.028	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.779	-0.879	21.003	-0.301	-0.301	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.021	-0.008	22.332	0.001	0.001	0.000	0.000	0.000	0.000
82	A	91	TYR	0	0.021	0.028	24.244	0.014	0.014	0.000	0.000	0.000	0.000
83	A	92	THR	0	-0.039	-0.035	25.771	0.023	0.023	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.024	-0.008	22.316	0.012	0.012	0.000	0.000	0.000	0.000
85	A	94	ASN	0	0.117	0.086	25.386	0.012	0.012	0.000	0.000	0.000	0.000
86	A	95	ALA	0	-0.036	-0.006	28.318	0.014	0.014	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.001	-0.016	23.911	0.011	0.011	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.033	0.009	27.294	0.010	0.010	0.000	0.000	0.000	0.000
89	A	98	GLU	-1	-0.885	-0.956	29.108	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.878	0.953	32.344	0.153	0.153	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.087	-0.054	28.124	0.010	0.010	0.000	0.000	0.000	0.000
92	A	101	GLN	0	-0.017	-0.009	32.567	0.000	0.000	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.005	-0.003	28.603	0.006	0.006	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.915	0.961	28.993	0.178	0.178	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.916	-0.934	30.130	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.060	-0.034	30.304	0.006	0.006	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.089	-0.057	24.170	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.923	-0.962	23.513	-0.223	-0.223	0.000	0.000	0.000	0.000
99	A	108	PHE	0	-0.053	-0.051	22.657	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	109	TYR	0	0.115	0.067	19.005	0.001	0.001	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.013	-0.012	19.807	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.693	-0.942	13.376	-0.900	-0.900	0.000	0.000	0.000	0.000
103	A	112	PHE	0	0.065	-0.035	16.466	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	113	ASP	-1	-0.875	-0.885	14.516	-0.553	-0.553	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.022	-0.008	13.758	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.085	-0.064	10.866	-0.236	-0.236	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.025	0.017	9.260	-0.247	-0.247	0.000	0.000	0.000	0.000
108	A	117	HIS	0	0.041	0.013	8.521	-0.222	-0.222	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.937	0.977	7.807	0.684	0.684	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.123	-0.064	4.920	-0.699	-0.699	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.007	-0.003	3.414	-1.581	-1.045	0.023	-0.198	-0.361	-0.001
112	A	121	GLU	-1	-0.891	-0.952	2.147	-19.137	-15.599	3.908	-3.768	-3.678	-0.050
113	A	122	LEU	0	-0.015	0.001	6.294	0.738	0.738	0.000	0.000	0.000	0.000
114	A	123	THR	0	-0.046	-0.035	9.501	0.335	0.335	0.000	0.000	0.000	0.000
115	A	124	THR	0	0.014	0.003	10.825	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.816	-0.891	13.493	-0.442	-0.442	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.040	-0.015	16.390	0.064	0.064	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.036	-0.028	19.686	0.041	0.041	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.058	-0.019	21.988	0.032	0.032	0.000	0.000	0.000	0.000
120	A	129	GLY	0	-0.040	-0.017	23.216	0.025	0.025	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.050	-0.027	24.865	0.010	0.010	0.000	0.000	0.000	0.000
122	A	131	LEU	0	-0.052	-0.013	21.976	0.002	0.002	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.009	-0.002	20.956	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.021	0.021	14.361	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	134	ARG	1	0.893	0.941	16.472	0.452	0.452	0.000	0.000	0.000	0.000
126	A	135	SER	0	0.035	0.017	13.682	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.939	-0.964	11.042	-0.704	-0.704	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.749	0.841	14.808	0.327	0.327	0.000	0.000	0.000	0.000
129	A	138	TRP	0	-0.004	-0.006	12.478	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	139	SER	0	0.006	-0.005	16.043	0.024	0.024	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.022	0.006	13.846	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	141	TYR	0	0.005	0.012	15.835	0.018	0.018	0.000	0.000	0.000	0.000
133	A	142	VAL	0	-0.018	-0.020	13.186	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	VAL	0	0.012	0.009	15.813	0.024	0.024	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.841	-0.911	16.159	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	145	GLY	0	0.005	0.005	13.103	0.018	0.018	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.896	0.931	11.375	-0.108	-0.108	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.026	-0.011	9.880	0.014	0.014	0.000	0.000	0.000	0.000
139	A	148	LYN	0	-0.014	0.002	12.391	0.085	0.085	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.011	0.005	15.228	0.053	0.053	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.008	0.011	9.831	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.063	-0.034	14.110	0.119	0.119	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.048	0.012	11.186	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.776	-0.869	14.570	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.931	-0.950	15.536	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	155	SER	0	0.064	0.029	16.676	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.052	0.023	16.839	0.012	0.012	0.000	0.000	0.000	0.000
148	A	157	SER	0	-0.094	-0.036	18.950	0.013	0.013	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.869	-0.933	21.296	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.068	-0.059	21.715	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.870	0.937	22.230	0.143	0.143	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.025	-0.004	17.927	0.022	0.022	0.000	0.000	0.000	0.000
153	A	162	SER	0	-0.047	-0.027	18.639	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.008	0.007	20.417	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.025	0.005	23.394	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.890	-0.977	25.160	-0.142	-0.142	0.000	0.000	0.000	0.000
157	A	166	THR	0	0.013	0.009	21.583	0.020	0.020	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.032	0.023	18.791	0.018	0.018	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.030	-0.010	22.150	0.016	0.016	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.065	-0.034	25.399	0.014	0.014	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.006	0.006	18.972	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	171	ILE	0	-0.073	-0.012	21.935	0.015	0.015	0.000	0.000	0.000	0.000

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