FMO DATABASE

FMODB ID: K3723

Calculation Name: 3PUF-L-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUF

Chain ID: L

ChEMBL ID:

UniProt ID: O75792

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	124
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-793963.147398
FMO2-HF: Nuclear repulsion	748933.240325
FMO2-HF: Total energy	-45029.907073
FMO2-MP2: Total energy	-45162.229013

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(L:9:ACE )

Summations of interaction energy for fragment #1(L:9: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.
4.172	5.183	-0.007	-0.461	-0.545	0

Interaction energy analysis for fragmet #1(L:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.016

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	L	11	ARG	1	0.973	0.992	3.801	2.868	3.879	-0.007	-0.461	-0.545
4	L	12	HIS	0	0.030	0.010	7.082	0.343	0.343	0.000	0.000	0.000
5	L	13	ARG	1	0.900	0.961	6.428	0.947	0.947	0.000	0.000	0.000
6	L	14	VAL	0	0.034	0.029	7.671	0.007	0.007	0.000	0.000	0.000
7	L	15	HIS	0	-0.018	-0.014	7.550	0.079	0.079	0.000	0.000	0.000
8	L	16	LEU	0	0.009	0.014	10.940	0.012	0.012	0.000	0.000	0.000
9	L	17	ARG	1	0.898	0.947	14.060	-0.007	-0.007	0.000	0.000	0.000
10	L	18	SER	0	0.042	0.022	15.633	0.026	0.026	0.000	0.000	0.000
11	L	19	ALA	0	-0.007	-0.010	17.553	-0.020	-0.020	0.000	0.000	0.000
12	L	20	THR	0	-0.007	0.003	20.534	-0.010	-0.010	0.000	0.000	0.000
13	L	21	LEU	0	0.037	0.022	23.025	-0.006	-0.006	0.000	0.000	0.000
14	L	22	ARG	1	0.857	0.896	24.117	-0.018	-0.018	0.000	0.000	0.000
15	L	23	ASP	-1	-0.936	-0.931	25.918	0.011	0.011	0.000	0.000	0.000
16	L	24	ALA	0	0.065	0.034	29.456	0.003	0.003	0.000	0.000	0.000
17	L	25	VAL	0	0.007	0.007	31.233	-0.003	-0.003	0.000	0.000	0.000
18	L	26	PRO	0	-0.020	-0.015	32.730	-0.001	-0.001	0.000	0.000	0.000
19	L	27	ALA	0	0.002	0.004	30.849	0.001	0.001	0.000	0.000	0.000
20	L	28	THR	0	-0.023	-0.017	32.897	-0.002	-0.002	0.000	0.000	0.000
21	L	29	LEU	0	-0.016	0.000	30.790	0.000	0.000	0.000	0.000	0.000
22	L	30	HIS	0	0.081	0.046	35.099	-0.001	-0.001	0.000	0.000	0.000
23	L	31	LEU	0	-0.007	0.007	34.467	-0.001	-0.001	0.000	0.000	0.000
24	L	32	LEU	0	0.020	0.000	37.175	0.001	0.001	0.000	0.000	0.000
25	L	33	PRO	0	-0.010	0.011	38.724	-0.002	-0.002	0.000	0.000	0.000
26	L	34	CYS	0	-0.077	-0.048	39.701	0.001	0.001	0.000	0.000	0.000
27	L	35	GLU	-1	-0.891	-0.934	33.568	-0.033	-0.033	0.000	0.000	0.000
28	L	36	VAL	0	-0.089	-0.062	35.324	0.003	0.003	0.000	0.000	0.000
29	L	37	ALA	0	0.028	0.012	33.615	0.000	0.000	0.000	0.000	0.000
30	L	38	VAL	0	-0.068	-0.023	31.824	-0.001	-0.001	0.000	0.000	0.000
31	L	39	ASP	-1	-0.817	-0.893	27.308	-0.028	-0.028	0.000	0.000	0.000
32	L	40	GLY	0	-0.023	-0.024	28.569	0.004	0.004	0.000	0.000	0.000
33	L	41	PRO	0	-0.047	-0.018	29.452	-0.001	-0.001	0.000	0.000	0.000
34	L	42	ALA	0	0.080	0.023	32.044	-0.002	-0.002	0.000	0.000	0.000
35	L	43	PRO	0	-0.024	0.010	35.736	0.001	0.001	0.000	0.000	0.000
36	L	44	VAL	0	0.039	0.001	36.328	-0.001	-0.001	0.000	0.000	0.000
37	L	45	GLY	0	0.031	0.006	39.235	-0.001	-0.001	0.000	0.000	0.000
38	L	46	ARG	1	0.916	0.959	41.130	-0.008	-0.008	0.000	0.000	0.000
39	L	47	PHE	0	-0.036	-0.020	42.150	0.000	0.000	0.000	0.000	0.000
40	L	48	PHE	0	0.033	0.017	41.437	0.000	0.000	0.000	0.000	0.000
41	L	49	THR	0	0.033	-0.003	40.932	-0.001	-0.001	0.000	0.000	0.000
42	L	50	PRO	0	-0.019	-0.001	43.776	0.000	0.000	0.000	0.000	0.000
43	L	51	ALA	0	-0.003	0.013	46.860	0.000	0.000	0.000	0.000	0.000
44	L	52	ILE	0	-0.058	-0.022	43.273	-0.001	-0.001	0.000	0.000	0.000
45	L	53	ARG	1	0.814	0.890	47.999	0.006	0.006	0.000	0.000	0.000
46	L	54	GLN	0	-0.006	-0.030	47.936	0.000	0.000	0.000	0.000	0.000
47	L	55	GLY	0	-0.017	0.012	51.618	0.000	0.000	0.000	0.000	0.000
48	L	56	PRO	0	0.012	-0.003	53.282	-0.001	-0.001	0.000	0.000	0.000
49	L	57	GLU	-1	-0.941	-0.968	54.452	-0.010	-0.010	0.000	0.000	0.000
50	L	58	GLY	0	-0.013	-0.003	50.300	-0.001	-0.001	0.000	0.000	0.000
51	L	59	LEU	0	-0.002	0.008	45.403	0.001	0.001	0.000	0.000	0.000
52	L	60	GLU	-1	-0.792	-0.884	49.054	-0.008	-0.008	0.000	0.000	0.000
53	L	61	VAL	0	0.009	0.014	45.065	0.001	0.001	0.000	0.000	0.000
54	L	62	SER	0	0.005	0.008	47.967	-0.001	-0.001	0.000	0.000	0.000
55	L	63	PHE	0	0.009	0.000	39.990	0.001	0.001	0.000	0.000	0.000
56	L	64	ARG	1	0.920	0.948	40.606	0.008	0.008	0.000	0.000	0.000
57	L	65	GLY	0	0.018	0.013	46.393	0.000	0.000	0.000	0.000	0.000
58	L	66	ARG	1	0.954	0.995	47.347	0.015	0.015	0.000	0.000	0.000
59	L	67	CYS	0	-0.006	0.007	48.641	0.000	0.000	0.000	0.000	0.000
60	L	68	LEU	0	-0.020	-0.012	43.620	-0.001	-0.001	0.000	0.000	0.000
61	L	69	ARG	1	0.996	0.984	47.674	0.012	0.012	0.000	0.000	0.000
62	L	70	GLY	0	0.003	-0.005	45.118	-0.002	-0.002	0.000	0.000	0.000
63	L	71	GLU	-1	-0.938	-0.961	44.547	-0.016	-0.016	0.000	0.000	0.000
64	L	72	GLU	-1	-0.881	-0.940	40.924	-0.011	-0.011	0.000	0.000	0.000
65	L	73	VAL	0	-0.019	-0.005	38.472	-0.001	-0.001	0.000	0.000	0.000
66	L	74	ALA	0	-0.026	-0.016	38.436	0.000	0.000	0.000	0.000	0.000
67	L	75	VAL	0	-0.033	-0.018	32.465	-0.002	-0.002	0.000	0.000	0.000
68	L	76	PRO	0	-0.001	0.011	34.490	0.002	0.002	0.000	0.000	0.000
69	L	77	PRO	0	0.031	-0.005	35.031	-0.001	-0.001	0.000	0.000	0.000
70	L	78	GLY	0	0.012	0.011	33.485	-0.002	-0.002	0.000	0.000	0.000
71	L	79	LEU	0	-0.019	-0.005	30.455	-0.005	-0.005	0.000	0.000	0.000
72	L	80	VAL	0	-0.025	-0.014	28.001	0.005	0.005	0.000	0.000	0.000
73	L	81	GLY	0	0.034	0.034	28.136	-0.005	-0.005	0.000	0.000	0.000
74	L	82	TYR	0	-0.021	-0.025	24.010	0.008	0.008	0.000	0.000	0.000
75	L	83	VAL	0	0.023	0.015	25.434	-0.005	-0.005	0.000	0.000	0.000
76	L	84	MET	0	-0.038	-0.025	19.835	0.007	0.007	0.000	0.000	0.000
77	L	85	VAL	0	-0.003	0.010	19.540	-0.007	-0.007	0.000	0.000	0.000
78	L	86	THR	0	0.009	-0.024	15.762	-0.007	-0.007	0.000	0.000	0.000
79	L	87	GLU	-1	-0.934	-0.959	14.304	0.045	0.045	0.000	0.000	0.000
80	L	88	NME	0	-0.009	0.008	17.061	-0.019	-0.019	0.000	0.000	0.000
81	L	119	ACE	0	0.015	0.000	11.709	0.005	0.005	0.000	0.000	0.000
82	L	120	ILE	0	0.021	-0.004	12.325	-0.032	-0.032	0.000	0.000	0.000
83	L	121	GLY	0	0.029	0.028	15.293	0.014	0.014	0.000	0.000	0.000
84	L	122	ALA	0	-0.061	-0.039	17.790	-0.004	-0.004	0.000	0.000	0.000
85	L	123	THR	0	0.015	-0.004	21.203	0.008	0.008	0.000	0.000	0.000
86	L	124	ALA	0	0.015	0.015	24.036	0.005	0.005	0.000	0.000	0.000
87	L	125	ASN	0	-0.008	0.001	26.564	-0.003	-0.003	0.000	0.000	0.000
88	L	126	PHE	0	0.011	0.005	28.803	0.003	0.003	0.000	0.000	0.000
89	L	127	SER	0	0.024	0.001	31.950	-0.003	-0.003	0.000	0.000	0.000
90	L	128	ARG	1	0.919	0.958	34.710	0.009	0.009	0.000	0.000	0.000
91	L	129	PHE	0	-0.009	0.005	34.910	0.001	0.001	0.000	0.000	0.000
92	L	130	THR	0	0.004	-0.011	37.004	0.000	0.000	0.000	0.000	0.000
93	L	131	LEU	0	-0.036	-0.007	39.293	-0.001	-0.001	0.000	0.000	0.000
94	L	132	TRP	0	-0.047	-0.045	40.396	0.002	0.002	0.000	0.000	0.000
95	L	133	GLY	0	0.024	0.005	42.482	-0.002	-0.002	0.000	0.000	0.000
96	L	134	LEU	0	-0.035	-0.018	45.272	0.002	0.002	0.000	0.000	0.000
97	L	135	GLU	-1	-0.900	-0.955	47.426	-0.012	-0.012	0.000	0.000	0.000
98	L	136	THR	0	-0.029	-0.023	49.800	0.001	0.001	0.000	0.000	0.000
99	L	137	ILE	0	0.035	0.028	45.998	-0.001	-0.001	0.000	0.000	0.000
100	L	138	PRO	0	-0.001	0.004	43.263	0.000	0.000	0.000	0.000	0.000
101	L	139	GLY	0	0.085	0.045	45.794	0.000	0.000	0.000	0.000	0.000
102	L	140	PRO	0	-0.011	-0.036	45.655	-0.001	-0.001	0.000	0.000	0.000
103	L	141	ASP	-1	-0.921	-0.945	45.258	-0.030	-0.030	0.000	0.000	0.000
104	L	142	ALA	0	-0.005	0.013	41.558	-0.002	-0.002	0.000	0.000	0.000
105	L	143	LYS	1	1.002	0.981	38.031	0.042	0.042	0.000	0.000	0.000
106	L	144	VAL	0	0.027	0.009	35.526	-0.002	-0.002	0.000	0.000	0.000
107	L	145	ARG	1	0.856	0.932	37.279	0.022	0.022	0.000	0.000	0.000
108	L	146	GLY	0	0.054	0.030	39.394	0.000	0.000	0.000	0.000	0.000
109	L	147	ALA	0	-0.029	0.001	33.865	-0.002	-0.002	0.000	0.000	0.000
110	L	148	LEU	0	0.004	-0.013	34.313	-0.003	-0.003	0.000	0.000	0.000
111	L	149	THR	0	-0.054	-0.026	35.690	0.000	0.000	0.000	0.000	0.000
112	L	150	TRP	0	0.051	0.020	29.573	0.001	0.001	0.000	0.000	0.000
113	L	151	PRO	0	0.018	-0.001	31.063	-0.002	-0.002	0.000	0.000	0.000
114	L	152	SER	0	0.013	0.015	32.619	0.000	0.000	0.000	0.000	0.000
115	L	153	LEU	0	-0.033	-0.012	35.501	0.000	0.000	0.000	0.000	0.000
116	L	154	ALA	0	-0.018	-0.004	30.531	-0.002	-0.002	0.000	0.000	0.000
117	L	155	ALA	0	0.026	-0.001	31.817	-0.003	-0.003	0.000	0.000	0.000
118	L	156	ALA	0	-0.025	0.000	32.783	0.001	0.001	0.000	0.000	0.000
119	L	157	ILE	0	-0.035	-0.023	32.769	0.000	0.000	0.000	0.000	0.000
120	L	158	HIS	0	-0.050	-0.024	29.350	-0.004	-0.004	0.000	0.000	0.000
121	L	159	ALA	0	0.000	0.030	30.669	-0.002	-0.002	0.000	0.000	0.000
122	L	160	GLN	0	-0.037	-0.026	31.526	-0.004	-0.004	0.000	0.000	0.000
123	L	161	VAL	0	0.007	-0.001	33.571	0.003	0.003	0.000	0.000	0.000
124	L	162	NME	0	-0.009	0.007	36.038	0.003	0.003	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(L:9:ACE )