FMO DATABASE

FMODB ID: 43V9N

Calculation Name: 3P5J-C-Xray372

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: 2023-06-19

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-752598.256356
FMO2-HF: Nuclear repulsion	710187.541289
FMO2-HF: Total energy	-42410.715066
FMO2-MP2: Total energy	-42536.688742

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:14:ILE)

Summations of interaction energy for fragment #1(C:14:ILE)

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.
-11.551	-4.769	7.185	-4.525	-9.44	-0.005

Interaction energy analysis for fragmet #1(C:14:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.002

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	C	16	LEU	0	0.009	-0.022	3.815	-0.934	2.028	-0.031	-1.589	-1.341	0.005
4	C	17	ARG	1	0.977	1.014	5.993	0.322	0.322	0.000	0.000	0.000	0.000
5	C	18	PRO	0	0.092	0.034	9.841	0.028	0.028	0.000	0.000	0.000	0.000
6	C	19	GLY	0	-0.042	-0.013	12.428	0.083	0.083	0.000	0.000	0.000	0.000
7	C	20	SER	0	0.015	-0.006	9.923	0.048	0.048	0.000	0.000	0.000	0.000
8	C	21	LEU	0	0.040	0.027	9.591	0.039	0.039	0.000	0.000	0.000	0.000
9	C	22	ARG	1	0.927	0.951	13.090	0.334	0.334	0.000	0.000	0.000	0.000
10	C	23	GLY	0	-0.014	-0.002	15.686	0.031	0.031	0.000	0.000	0.000	0.000
11	C	24	ALA	0	-0.006	0.022	14.227	0.033	0.033	0.000	0.000	0.000	0.000
12	C	25	ALA	0	0.021	0.013	16.190	0.000	0.000	0.000	0.000	0.000	0.000
13	C	26	PRO	0	0.000	-0.016	18.719	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	27	ALA	0	0.007	0.014	18.161	0.021	0.021	0.000	0.000	0.000	0.000
15	C	28	LYS	1	0.823	0.919	20.134	0.059	0.059	0.000	0.000	0.000	0.000
16	C	29	LEU	0	-0.004	-0.004	16.832	0.015	0.015	0.000	0.000	0.000	0.000
17	C	30	HIS	0	0.047	0.021	21.346	-0.010	-0.010	0.000	0.000	0.000	0.000
18	C	31	LEU	0	-0.017	-0.004	20.331	0.007	0.007	0.000	0.000	0.000	0.000
19	C	32	LEU	0	0.033	0.008	23.060	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	33	PRO	0	-0.003	0.019	24.471	0.000	0.000	0.000	0.000	0.000	0.000
21	C	34	CYS	0	-0.078	-0.059	25.475	0.005	0.005	0.000	0.000	0.000	0.000
22	C	35	ASP	-1	-0.863	-0.927	20.813	0.071	0.071	0.000	0.000	0.000	0.000
23	C	36	VAL	0	-0.074	-0.032	22.441	0.006	0.006	0.000	0.000	0.000	0.000
24	C	37	LEU	0	0.034	0.002	21.178	0.011	0.011	0.000	0.000	0.000	0.000
25	C	38	VAL	0	-0.030	0.003	19.710	0.021	0.021	0.000	0.000	0.000	0.000
26	C	39	SER	0	0.024	0.018	16.079	-0.018	-0.018	0.000	0.000	0.000	0.000
27	C	40	ARG	1	0.918	0.934	18.058	-0.105	-0.105	0.000	0.000	0.000	0.000
28	C	41	PRO	0	0.029	0.033	20.158	-0.019	-0.019	0.000	0.000	0.000	0.000
29	C	42	ALA	0	0.038	0.006	21.789	0.001	0.001	0.000	0.000	0.000	0.000
30	C	43	PRO	0	0.008	0.008	24.884	-0.007	-0.007	0.000	0.000	0.000	0.000
31	C	44	VAL	0	0.027	0.015	24.107	-0.004	-0.004	0.000	0.000	0.000	0.000
32	C	45	ASP	-1	-0.794	-0.891	27.384	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	46	ARG	1	0.862	0.946	29.690	-0.046	-0.046	0.000	0.000	0.000	0.000
34	C	47	PHE	0	-0.043	-0.041	30.805	0.000	0.000	0.000	0.000	0.000	0.000
35	C	48	PHE	0	0.010	0.020	28.624	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	49	THR	0	0.061	-0.001	29.121	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	50	PRO	0	-0.007	0.005	31.433	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	51	ALA	0	-0.037	0.000	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	52	VAL	0	-0.022	-0.011	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	53	ARG	1	0.780	0.893	34.534	0.011	0.011	0.000	0.000	0.000	0.000
41	C	54	HIS	0	0.054	0.010	34.430	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	55	ASP	-1	-0.831	-0.880	38.151	-0.028	-0.028	0.000	0.000	0.000	0.000
43	C	56	ALA	0	-0.002	0.001	39.237	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	57	ASP	-1	-0.907	-0.927	38.512	-0.042	-0.042	0.000	0.000	0.000	0.000
45	C	58	GLY	0	0.021	0.015	35.183	0.002	0.002	0.000	0.000	0.000	0.000
46	C	59	LEU	0	-0.006	-0.001	31.309	0.004	0.004	0.000	0.000	0.000	0.000
47	C	60	GLN	0	0.025	0.014	34.938	0.000	0.000	0.000	0.000	0.000	0.000
48	C	61	ALA	0	0.015	0.010	32.478	0.001	0.001	0.000	0.000	0.000	0.000
49	C	62	SER	0	-0.035	-0.012	34.089	0.001	0.001	0.000	0.000	0.000	0.000
50	C	63	PHE	0	0.035	0.006	27.248	0.004	0.004	0.000	0.000	0.000	0.000
51	C	64	ARG	1	0.908	0.952	28.936	-0.058	-0.058	0.000	0.000	0.000	0.000
52	C	65	GLY	0	0.048	0.030	33.546	0.001	0.001	0.000	0.000	0.000	0.000
53	C	66	ARG	1	0.881	0.942	33.897	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	67	GLY	0	0.061	0.026	34.849	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	68	LEU	0	-0.033	-0.010	29.970	0.000	0.000	0.000	0.000	0.000	0.000
56	C	69	ARG	1	0.787	0.843	33.260	0.031	0.031	0.000	0.000	0.000	0.000
57	C	70	GLY	0	0.023	-0.006	31.027	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.841	-0.928	30.101	-0.080	-0.080	0.000	0.000	0.000	0.000
59	C	72	GLU	-1	-0.768	-0.845	26.456	-0.086	-0.086	0.000	0.000	0.000	0.000
60	C	73	VAL	0	0.012	0.006	24.596	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	74	ALA	0	0.012	-0.002	24.952	-0.004	-0.004	0.000	0.000	0.000	0.000
62	C	75	VAL	0	-0.024	-0.008	19.507	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	76	PRO	0	-0.008	-0.001	20.173	0.007	0.007	0.000	0.000	0.000	0.000
64	C	77	PRO	0	0.047	0.021	22.735	-0.013	-0.013	0.000	0.000	0.000	0.000
65	C	78	GLY	0	-0.003	-0.006	22.912	-0.012	-0.012	0.000	0.000	0.000	0.000
66	C	79	PHE	0	-0.028	-0.012	15.896	-0.050	-0.050	0.000	0.000	0.000	0.000
67	C	80	ALA	0	-0.012	-0.006	16.807	0.034	0.034	0.000	0.000	0.000	0.000
68	C	81	GLY	0	0.021	0.025	16.067	-0.047	-0.047	0.000	0.000	0.000	0.000
69	C	82	PHE	0	-0.003	-0.012	12.031	0.005	0.005	0.000	0.000	0.000	0.000
70	C	83	VAL	0	0.004	0.020	12.232	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	84	MET	0	-0.029	-0.025	6.359	-0.032	-0.032	0.000	0.000	0.000	0.000
72	C	85	VAL	0	0.031	0.025	8.190	0.068	0.068	0.000	0.000	0.000	0.000
73	C	86	THR	0	-0.018	-0.005	3.962	-0.005	0.187	0.000	-0.020	-0.173	0.000
74	C	120	ARG	1	0.998	1.004	2.276	-6.956	-5.331	3.314	-1.301	-3.637	0.006
75	C	121	LEU	0	-0.028	-0.032	3.096	-3.178	-1.424	0.684	-1.008	-1.430	-0.010
76	C	122	ILE	0	0.004	-0.001	2.313	-0.516	-0.281	3.211	-0.631	-2.815	-0.006
77	C	123	GLY	0	0.038	0.027	3.842	-0.611	-0.597	0.007	0.024	-0.044	0.000
78	C	124	ALA	0	-0.029	-0.026	7.463	0.100	0.100	0.000	0.000	0.000	0.000
79	C	125	THR	0	-0.015	-0.016	10.387	0.016	0.016	0.000	0.000	0.000	0.000
80	C	126	GLY	0	0.024	0.025	13.319	0.019	0.019	0.000	0.000	0.000	0.000
81	C	127	SER	0	-0.014	-0.021	14.684	-0.052	-0.052	0.000	0.000	0.000	0.000
82	C	128	PHE	0	-0.021	-0.008	15.344	0.029	0.029	0.000	0.000	0.000	0.000
83	C	129	SER	0	0.061	0.018	19.316	-0.026	-0.026	0.000	0.000	0.000	0.000
84	C	130	HIS	0	-0.072	-0.056	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	131	PHE	0	-0.049	-0.019	21.378	0.003	0.003	0.000	0.000	0.000	0.000
86	C	132	THR	0	0.010	-0.002	23.520	0.003	0.003	0.000	0.000	0.000	0.000
87	C	133	LEU	0	-0.019	-0.001	24.522	0.003	0.003	0.000	0.000	0.000	0.000
88	C	134	TRP	0	-0.037	-0.037	26.492	0.005	0.005	0.000	0.000	0.000	0.000
89	C	135	GLY	0	0.040	0.014	27.930	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	136	LEU	0	-0.025	-0.028	30.690	0.005	0.005	0.000	0.000	0.000	0.000
91	C	137	GLU	-1	-0.877	-0.935	33.174	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	138	THR	0	-0.087	-0.043	35.341	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	139	VAL	0	0.049	0.023	32.661	0.001	0.001	0.000	0.000	0.000	0.000
94	C	140	PRO	0	-0.056	-0.017	28.727	0.000	0.000	0.000	0.000	0.000	0.000
95	C	141	GLY	0	0.050	0.031	31.329	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	142	PRO	0	0.068	0.017	30.884	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	143	ASP	-1	-0.884	-0.938	30.426	-0.091	-0.091	0.000	0.000	0.000	0.000
98	C	144	ALA	0	-0.011	0.001	28.100	0.008	0.008	0.000	0.000	0.000	0.000
99	C	145	LYS	1	0.947	0.941	23.422	0.059	0.059	0.000	0.000	0.000	0.000
100	C	146	VAL	0	0.013	0.015	22.003	-0.014	-0.014	0.000	0.000	0.000	0.000
101	C	147	HIS	0	0.027	0.005	23.213	-0.028	-0.028	0.000	0.000	0.000	0.000
102	C	148	ARG	1	0.862	0.951	25.323	0.087	0.087	0.000	0.000	0.000	0.000
103	C	149	ALA	0	-0.011	-0.003	19.509	-0.013	-0.013	0.000	0.000	0.000	0.000
104	C	150	LEU	0	0.000	-0.002	20.619	-0.031	-0.031	0.000	0.000	0.000	0.000
105	C	151	GLY	0	0.052	0.031	22.265	-0.009	-0.009	0.000	0.000	0.000	0.000
106	C	152	TRP	0	-0.029	-0.013	16.743	0.011	0.011	0.000	0.000	0.000	0.000
107	C	153	PRO	0	-0.011	-0.014	18.384	-0.008	-0.008	0.000	0.000	0.000	0.000
108	C	154	SER	0	0.018	0.008	20.548	-0.005	-0.005	0.000	0.000	0.000	0.000
109	C	155	LEU	0	-0.012	-0.001	23.691	0.004	0.004	0.000	0.000	0.000	0.000
110	C	156	ALA	0	-0.016	-0.017	19.180	0.000	0.000	0.000	0.000	0.000	0.000
111	C	157	ALA	0	0.004	0.001	21.325	-0.022	-0.022	0.000	0.000	0.000	0.000
112	C	158	ALA	0	-0.006	-0.004	23.036	0.003	0.003	0.000	0.000	0.000	0.000
113	C	159	ILE	0	-0.056	-0.023	22.421	0.009	0.009	0.000	0.000	0.000	0.000
114	C	160	HIS	0	-0.034	-0.019	18.694	0.005	0.005	0.000	0.000	0.000	0.000
115	C	161	ALA	0	-0.018	0.024	22.412	-0.023	-0.023	0.000	0.000	0.000	0.000
116	C	162	GLN	0	-0.014	-0.008	22.725	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:14:ILE)