FMO DATABASE

FMODB ID: J36Q9

Calculation Name: 3P5J-C-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: C

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-761658.508257
FMO2-HF: Nuclear repulsion	718906.32974
FMO2-HF: Total energy	-42752.178517
FMO2-MP2: Total energy	-42879.221906

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(C:13:ACE )

Summations of interaction energy for fragment #1(C:13:ACE )

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.
3.359	4.405	0.006	-0.394	-0.657	0

Interaction energy analysis for fragmet #1(C:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.014

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].
3	C	15	HIS	0	-0.005	0.025	3.849	1.210	1.870	-0.005	-0.274	-0.381
4	C	16	LEU	0	0.023	-0.013	6.639	0.037	0.037	0.000	0.000	0.000
5	C	17	ARG	1	1.002	1.033	10.439	0.344	0.344	0.000	0.000	0.000
6	C	18	PRO	0	0.089	0.034	13.594	-0.018	-0.018	0.000	0.000	0.000
7	C	19	GLY	0	-0.064	-0.036	16.787	0.014	0.014	0.000	0.000	0.000
8	C	20	SER	0	0.014	0.000	15.877	0.004	0.004	0.000	0.000	0.000
9	C	21	LEU	0	0.046	0.021	15.311	0.007	0.007	0.000	0.000	0.000
10	C	22	ARG	1	0.920	0.952	18.752	0.125	0.125	0.000	0.000	0.000
11	C	23	GLY	0	-0.015	-0.002	21.314	0.015	0.015	0.000	0.000	0.000
12	C	24	ALA	0	0.008	0.027	20.426	-0.003	-0.003	0.000	0.000	0.000
13	C	25	ALA	0	0.024	0.011	22.402	0.015	0.015	0.000	0.000	0.000
14	C	26	PRO	0	-0.011	-0.018	25.056	-0.009	-0.009	0.000	0.000	0.000
15	C	27	ALA	0	0.017	0.020	24.713	-0.004	-0.004	0.000	0.000	0.000
16	C	28	LYS	1	0.847	0.918	26.654	0.088	0.088	0.000	0.000	0.000
17	C	29	LEU	0	0.008	-0.001	22.926	-0.005	-0.005	0.000	0.000	0.000
18	C	30	HIS	0	0.046	0.033	27.579	0.011	0.011	0.000	0.000	0.000
19	C	31	LEU	0	-0.018	-0.004	25.707	-0.007	-0.007	0.000	0.000	0.000
20	C	32	LEU	0	0.024	0.005	28.678	0.007	0.007	0.000	0.000	0.000
21	C	33	PRO	0	0.005	0.027	30.058	-0.002	-0.002	0.000	0.000	0.000
22	C	34	CYS	0	-0.078	-0.064	31.100	0.006	0.006	0.000	0.000	0.000
23	C	35	ASP	-1	-0.871	-0.928	26.336	-0.099	-0.099	0.000	0.000	0.000
24	C	36	VAL	0	-0.070	-0.033	28.321	0.006	0.006	0.000	0.000	0.000
25	C	37	LEU	0	0.033	0.003	26.916	-0.008	-0.008	0.000	0.000	0.000
26	C	38	VAL	0	-0.016	0.007	25.337	-0.005	-0.005	0.000	0.000	0.000
27	C	39	SER	0	0.009	0.013	22.072	-0.004	-0.004	0.000	0.000	0.000
28	C	40	ARG	1	0.954	0.966	24.090	0.097	0.097	0.000	0.000	0.000
29	C	41	PRO	0	0.004	0.018	26.130	0.001	0.001	0.000	0.000	0.000
30	C	42	ALA	0	0.027	-0.007	27.854	0.008	0.008	0.000	0.000	0.000
31	C	43	PRO	0	0.006	0.010	31.082	-0.002	-0.002	0.000	0.000	0.000
32	C	44	VAL	0	0.040	0.015	30.636	0.006	0.006	0.000	0.000	0.000
33	C	45	ASP	-1	-0.807	-0.913	33.878	-0.076	-0.076	0.000	0.000	0.000
34	C	46	ARG	1	0.890	0.963	36.277	0.064	0.064	0.000	0.000	0.000
35	C	47	PHE	0	-0.065	-0.053	37.265	0.004	0.004	0.000	0.000	0.000
36	C	48	PHE	0	-0.006	0.010	34.460	0.002	0.002	0.000	0.000	0.000
37	C	49	THR	0	0.063	0.014	35.689	0.003	0.003	0.000	0.000	0.000
38	C	50	PRO	0	-0.018	0.001	37.933	0.003	0.003	0.000	0.000	0.000
39	C	51	ALA	0	-0.022	-0.001	40.379	0.004	0.004	0.000	0.000	0.000
40	C	52	VAL	0	-0.041	-0.027	37.412	0.002	0.002	0.000	0.000	0.000
41	C	53	ARG	1	0.808	0.917	40.788	0.045	0.045	0.000	0.000	0.000
42	C	54	HIS	0	0.048	0.010	40.370	0.000	0.000	0.000	0.000	0.000
43	C	55	ASP	-1	-0.847	-0.907	44.162	-0.035	-0.035	0.000	0.000	0.000
44	C	56	ALA	0	-0.010	-0.003	44.865	-0.001	-0.001	0.000	0.000	0.000
45	C	57	ASP	-1	-0.915	-0.940	43.914	-0.031	-0.031	0.000	0.000	0.000
46	C	58	GLY	0	0.005	0.016	40.641	-0.001	-0.001	0.000	0.000	0.000
47	C	59	LEU	0	0.004	0.003	37.218	0.000	0.000	0.000	0.000	0.000
48	C	60	GLN	0	0.008	0.005	40.638	0.001	0.001	0.000	0.000	0.000
49	C	61	ALA	0	0.018	0.008	38.454	-0.001	-0.001	0.000	0.000	0.000
50	C	62	SER	0	-0.012	-0.005	40.105	0.002	0.002	0.000	0.000	0.000
51	C	63	PHE	0	0.025	0.006	33.311	-0.003	-0.003	0.000	0.000	0.000
52	C	64	ARG	1	0.901	0.948	34.809	0.063	0.063	0.000	0.000	0.000
53	C	65	GLY	0	0.052	0.032	39.607	0.002	0.002	0.000	0.000	0.000
54	C	66	ARG	1	0.947	0.979	38.747	0.043	0.043	0.000	0.000	0.000
55	C	67	GLY	0	0.057	0.026	40.765	-0.003	-0.003	0.000	0.000	0.000
56	C	68	LEU	0	-0.050	-0.010	36.141	0.000	0.000	0.000	0.000	0.000
57	C	69	ARG	1	0.833	0.899	38.821	0.039	0.039	0.000	0.000	0.000
58	C	70	GLY	0	0.016	-0.011	36.553	-0.002	-0.002	0.000	0.000	0.000
59	C	71	GLU	-1	-0.875	-0.952	35.592	-0.042	-0.042	0.000	0.000	0.000
60	C	72	GLU	-1	-0.852	-0.916	32.807	-0.075	-0.075	0.000	0.000	0.000
61	C	73	VAL	0	0.005	0.004	29.599	0.004	0.004	0.000	0.000	0.000
62	C	74	ALA	0	0.013	-0.004	30.169	-0.006	-0.006	0.000	0.000	0.000
63	C	75	VAL	0	-0.040	-0.011	24.185	-0.001	-0.001	0.000	0.000	0.000
64	C	76	PRO	0	-0.006	-0.004	24.520	0.005	0.005	0.000	0.000	0.000
65	C	77	PRO	0	0.049	0.024	26.740	-0.004	-0.004	0.000	0.000	0.000
66	C	78	GLY	0	0.001	-0.004	26.587	0.001	0.001	0.000	0.000	0.000
67	C	79	PHE	0	-0.032	-0.012	19.688	-0.005	-0.005	0.000	0.000	0.000
68	C	80	ALA	0	-0.006	-0.005	21.271	0.003	0.003	0.000	0.000	0.000
69	C	81	GLY	0	0.017	0.021	20.762	-0.010	-0.010	0.000	0.000	0.000
70	C	82	PHE	0	0.005	-0.009	17.627	-0.003	-0.003	0.000	0.000	0.000
71	C	83	VAL	0	0.010	0.021	18.545	-0.006	-0.006	0.000	0.000	0.000
72	C	84	MET	0	-0.008	-0.014	12.617	0.002	0.002	0.000	0.000	0.000
73	C	85	VAL	0	0.012	0.010	14.602	0.000	0.000	0.000	0.000	0.000
74	C	86	THR	0	-0.045	-0.022	9.189	-0.010	-0.010	0.000	0.000	0.000
75	C	87	NME	0	0.035	0.027	11.746	-0.007	-0.007	0.000	0.000	0.000
76	C	119	ACE	0	0.039	0.012	3.793	0.108	0.187	0.008	-0.027	-0.060
77	C	120	ARG	1	0.909	0.953	3.553	1.213	1.481	0.003	-0.086	-0.184
78	C	121	LEU	0	0.002	-0.002	5.735	-0.023	0.016	0.000	-0.007	-0.032
79	C	122	ILE	0	0.012	0.003	8.062	0.063	0.063	0.000	0.000	0.000
80	C	123	GLY	0	0.027	0.027	10.147	0.076	0.076	0.000	0.000	0.000
81	C	124	ALA	0	-0.022	-0.028	13.743	0.011	0.011	0.000	0.000	0.000
82	C	125	THR	0	-0.039	-0.027	16.742	0.021	0.021	0.000	0.000	0.000
83	C	126	GLY	0	0.032	0.032	19.706	0.024	0.024	0.000	0.000	0.000
84	C	127	SER	0	-0.032	-0.024	20.950	-0.014	-0.014	0.000	0.000	0.000
85	C	128	PHE	0	-0.010	-0.004	21.313	0.012	0.012	0.000	0.000	0.000
86	C	129	SER	0	0.052	0.013	24.858	-0.003	-0.003	0.000	0.000	0.000
87	C	130	HIS	0	-0.023	-0.013	27.389	0.007	0.007	0.000	0.000	0.000
88	C	131	PHE	0	-0.081	-0.036	26.629	-0.008	-0.008	0.000	0.000	0.000
89	C	132	THR	0	0.049	0.038	29.247	0.005	0.005	0.000	0.000	0.000
90	C	133	LEU	0	0.002	0.012	29.903	-0.007	-0.007	0.000	0.000	0.000
91	C	134	TRP	0	-0.040	-0.048	31.977	0.006	0.006	0.000	0.000	0.000
92	C	135	GLY	0	0.036	0.015	33.429	-0.001	-0.001	0.000	0.000	0.000
93	C	136	LEU	0	-0.014	-0.028	36.162	-0.001	-0.001	0.000	0.000	0.000
94	C	137	GLU	-1	-0.925	-0.961	38.638	-0.031	-0.031	0.000	0.000	0.000
95	C	138	THR	0	-0.100	-0.058	40.768	0.002	0.002	0.000	0.000	0.000
96	C	139	VAL	0	0.046	0.021	37.984	-0.002	-0.002	0.000	0.000	0.000
97	C	140	PRO	0	-0.055	-0.021	34.088	0.002	0.002	0.000	0.000	0.000
98	C	141	GLY	0	0.052	0.032	36.565	0.000	0.000	0.000	0.000	0.000
99	C	142	PRO	0	0.069	0.020	35.830	-0.003	-0.003	0.000	0.000	0.000
100	C	143	ASP	-1	-0.905	-0.939	35.057	-0.026	-0.026	0.000	0.000	0.000
101	C	144	ALA	0	-0.019	-0.004	32.995	0.001	0.001	0.000	0.000	0.000
102	C	145	LYS	1	0.933	0.929	27.885	0.035	0.035	0.000	0.000	0.000
103	C	146	VAL	0	0.011	0.013	26.854	-0.001	-0.001	0.000	0.000	0.000
104	C	147	HIS	0	0.069	0.029	27.980	-0.004	-0.004	0.000	0.000	0.000
105	C	148	ARG	1	0.897	0.962	29.606	0.033	0.033	0.000	0.000	0.000
106	C	149	ALA	0	-0.006	0.001	23.976	0.002	0.002	0.000	0.000	0.000
107	C	150	LEU	0	0.001	0.002	24.997	-0.001	-0.001	0.000	0.000	0.000
108	C	151	GLY	0	0.052	0.030	26.655	0.001	0.001	0.000	0.000	0.000
109	C	152	TRP	0	-0.032	-0.018	19.720	0.008	0.008	0.000	0.000	0.000
110	C	153	PRO	0	-0.011	-0.011	22.108	0.006	0.006	0.000	0.000	0.000
111	C	154	SER	0	-0.002	0.000	23.849	0.006	0.006	0.000	0.000	0.000
112	C	155	LEU	0	0.019	0.012	26.566	0.005	0.005	0.000	0.000	0.000
113	C	156	ALA	0	-0.024	-0.019	21.590	0.006	0.006	0.000	0.000	0.000
114	C	157	ALA	0	0.012	0.004	23.268	0.006	0.006	0.000	0.000	0.000
115	C	158	ALA	0	-0.001	-0.001	25.061	0.005	0.005	0.000	0.000	0.000
116	C	159	ILE	0	-0.056	-0.024	23.592	0.004	0.004	0.000	0.000	0.000
117	C	160	HIS	0	-0.048	-0.028	20.451	0.012	0.012	0.000	0.000	0.000
118	C	161	ALA	0	-0.010	0.025	23.360	0.002	0.002	0.000	0.000	0.000
119	C	162	GLN	0	-0.045	-0.035	23.515	0.000	0.000	0.000	0.000	0.000
120	C	163	NME	0	0.021	0.025	26.720	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:13:ACE )