FMO DATABASE

FMODB ID: 4349N

Calculation Name: 4PUG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PUG

Chain ID: A

ChEMBL ID:

UniProt ID: Q682I1

Base Structure: X-ray

Registration Date: 2023-06-20

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-667190.090784
FMO2-HF: Nuclear repulsion	629595.903283
FMO2-HF: Total energy	-37594.187501
FMO2-MP2: Total energy	-37703.86079

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:64:ALA)

Summations of interaction energy for fragment #1(A:64:ALA)

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.
0.1	1.376	-0.013	-0.585	-0.678	0

Interaction energy analysis for fragmet #1(A:64:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.022

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

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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	A	66	GLU	-1	-0.898	-0.924	3.881	0.278	1.554	-0.013	-0.585	-0.678
4	A	67	ASN	0	-0.018	-0.028	6.118	0.294	0.294	0.000	0.000	0.000
5	A	68	ARG	1	0.838	0.885	9.045	0.027	0.027	0.000	0.000	0.000
6	A	69	ALA	0	-0.020	-0.009	10.141	0.024	0.024	0.000	0.000	0.000
7	A	70	SER	0	-0.079	-0.042	5.883	-0.055	-0.055	0.000	0.000	0.000
8	A	71	ARG	1	0.841	0.888	7.903	-0.111	-0.111	0.000	0.000	0.000
9	A	72	MET	0	-0.012	-0.009	10.290	-0.069	-0.069	0.000	0.000	0.000
10	A	73	ARG	1	0.850	0.917	9.451	-0.833	-0.833	0.000	0.000	0.000
11	A	74	GLU	-1	-0.849	-0.920	9.321	0.063	0.063	0.000	0.000	0.000
12	A	75	LYS	1	0.903	0.940	11.092	-0.137	-0.137	0.000	0.000	0.000
13	A	76	LEU	0	-0.043	-0.032	14.623	-0.035	-0.035	0.000	0.000	0.000
14	A	77	GLN	0	-0.041	-0.036	13.196	0.021	0.021	0.000	0.000	0.000
15	A	78	LYS	1	0.802	0.901	14.037	-0.126	-0.126	0.000	0.000	0.000
16	A	79	GLU	-1	-0.884	-0.944	16.304	0.066	0.066	0.000	0.000	0.000
17	A	80	LEU	0	-0.075	-0.040	19.002	-0.016	-0.016	0.000	0.000	0.000
18	A	81	GLU	-1	-0.924	-0.926	18.897	0.119	0.119	0.000	0.000	0.000
19	A	82	PRO	0	-0.094	-0.027	17.532	-0.010	-0.010	0.000	0.000	0.000
20	A	83	VAL	0	0.007	0.000	18.755	0.022	0.022	0.000	0.000	0.000
21	A	84	GLU	-1	-0.806	-0.891	19.214	0.249	0.249	0.000	0.000	0.000
22	A	85	LEU	0	0.017	0.015	14.467	-0.026	-0.026	0.000	0.000	0.000
23	A	86	VAL	0	0.024	0.027	15.893	0.084	0.084	0.000	0.000	0.000
24	A	87	ILE	0	-0.012	-0.019	13.119	-0.038	-0.038	0.000	0.000	0.000
25	A	88	GLU	-1	-0.882	-0.927	14.904	0.339	0.339	0.000	0.000	0.000
26	A	89	ASP	-1	-0.807	-0.872	15.084	0.212	0.212	0.000	0.000	0.000
27	A	90	VAL	0	0.015	-0.020	16.930	-0.003	-0.003	0.000	0.000	0.000
28	A	91	SER	0	0.002	-0.023	18.035	-0.036	-0.036	0.000	0.000	0.000
29	A	92	TYR	0	-0.056	-0.022	18.354	-0.035	-0.035	0.000	0.000	0.000
30	A	93	GLN	0	-0.047	-0.026	20.801	-0.020	-0.020	0.000	0.000	0.000
31	A	94	HIS	0	-0.051	-0.015	23.703	-0.020	-0.020	0.000	0.000	0.000
32	A	95	ALA	0	-0.025	-0.003	22.432	-0.011	-0.011	0.000	0.000	0.000
33	A	96	GLY	0	0.057	0.043	22.130	0.006	0.006	0.000	0.000	0.000
34	A	97	HIS	0	0.036	0.000	23.016	-0.004	-0.004	0.000	0.000	0.000
35	A	98	ALA	0	0.015	0.004	23.943	-0.007	-0.007	0.000	0.000	0.000
36	A	99	GLY	0	-0.023	-0.008	25.093	-0.008	-0.008	0.000	0.000	0.000
37	A	100	MET	0	-0.063	-0.033	24.278	-0.006	-0.006	0.000	0.000	0.000
38	A	101	LYS	1	1.000	1.002	17.360	-0.066	-0.066	0.000	0.000	0.000
39	A	102	GLY	0	-0.018	-0.003	17.450	-0.011	-0.011	0.000	0.000	0.000
40	A	103	ARG	1	0.879	0.936	18.516	0.043	0.043	0.000	0.000	0.000
41	A	104	THR	0	-0.017	-0.016	20.244	-0.004	-0.004	0.000	0.000	0.000
42	A	105	ASP	-1	-0.811	-0.878	16.820	0.052	0.052	0.000	0.000	0.000
43	A	106	ASP	-1	-0.831	-0.927	17.152	0.044	0.044	0.000	0.000	0.000
44	A	107	GLU	-1	-0.802	-0.873	12.179	0.360	0.360	0.000	0.000	0.000
45	A	108	THR	0	0.026	0.020	16.622	0.005	0.005	0.000	0.000	0.000
46	A	109	HIS	0	-0.015	-0.028	19.821	-0.017	-0.017	0.000	0.000	0.000
47	A	110	PHE	0	0.014	0.005	14.102	0.033	0.033	0.000	0.000	0.000
48	A	111	ASN	0	-0.061	-0.028	19.716	-0.049	-0.049	0.000	0.000	0.000
49	A	112	VAL	0	0.007	0.001	17.950	0.040	0.040	0.000	0.000	0.000
50	A	113	LYS	1	0.789	0.879	19.930	-0.249	-0.249	0.000	0.000	0.000
51	A	114	ILE	0	0.002	0.007	19.705	0.026	0.026	0.000	0.000	0.000
52	A	115	VAL	0	-0.018	-0.004	21.675	-0.028	-0.028	0.000	0.000	0.000
53	A	116	SER	0	0.035	-0.020	22.416	0.005	0.005	0.000	0.000	0.000
54	A	117	LYS	1	0.927	0.923	24.189	-0.107	-0.107	0.000	0.000	0.000
55	A	118	GLY	0	0.035	0.035	25.395	-0.011	-0.011	0.000	0.000	0.000
56	A	119	PHE	0	-0.023	-0.040	23.526	-0.009	-0.009	0.000	0.000	0.000
57	A	120	GLU	-1	-0.811	-0.897	28.679	0.089	0.089	0.000	0.000	0.000
58	A	121	GLY	0	0.026	0.026	31.699	-0.004	-0.004	0.000	0.000	0.000
59	A	122	MET	0	-0.066	-0.022	28.348	-0.004	-0.004	0.000	0.000	0.000
60	A	123	ASN	0	0.077	0.044	32.926	0.007	0.007	0.000	0.000	0.000
61	A	124	LEU	0	0.081	0.032	31.087	0.003	0.003	0.000	0.000	0.000
62	A	125	VAL	0	0.064	0.029	30.828	0.006	0.006	0.000	0.000	0.000
63	A	126	LYS	1	0.883	0.944	31.130	-0.061	-0.061	0.000	0.000	0.000
64	A	127	ARG	1	0.775	0.861	27.650	-0.101	-0.101	0.000	0.000	0.000
65	A	128	HIS	1	0.861	0.920	26.660	-0.110	-0.110	0.000	0.000	0.000
66	A	129	ARG	1	0.977	0.986	26.572	-0.052	-0.052	0.000	0.000	0.000
67	A	130	LEU	0	0.000	0.019	24.430	-0.004	-0.004	0.000	0.000	0.000
68	A	131	VAL	0	0.036	0.013	20.947	-0.001	-0.001	0.000	0.000	0.000
69	A	132	TYR	0	0.019	-0.017	22.022	0.002	0.002	0.000	0.000	0.000
70	A	133	HIS	0	-0.020	0.010	23.656	-0.007	-0.007	0.000	0.000	0.000
71	A	134	LEU	0	-0.018	-0.011	19.608	-0.009	-0.009	0.000	0.000	0.000
72	A	135	LEU	0	0.026	-0.001	16.866	-0.001	-0.001	0.000	0.000	0.000
73	A	136	ARG	1	0.864	0.936	19.737	-0.048	-0.048	0.000	0.000	0.000
74	A	137	GLU	-1	-0.835	-0.895	16.829	0.025	0.025	0.000	0.000	0.000
75	A	138	GLU	-1	-0.732	-0.825	13.819	0.118	0.118	0.000	0.000	0.000
76	A	139	LEU	0	-0.062	-0.027	18.270	-0.003	-0.003	0.000	0.000	0.000
77	A	140	ASP	-1	-0.934	-0.970	21.893	0.026	0.026	0.000	0.000	0.000
78	A	141	THR	0	-0.085	-0.064	18.328	-0.010	-0.010	0.000	0.000	0.000
79	A	142	GLY	0	0.027	0.018	19.259	-0.012	-0.012	0.000	0.000	0.000
80	A	143	LEU	0	-0.077	-0.030	18.085	0.012	0.012	0.000	0.000	0.000
81	A	144	HIS	0	0.001	0.004	20.313	-0.009	-0.009	0.000	0.000	0.000
82	A	145	ALA	0	-0.027	-0.010	22.630	-0.005	-0.005	0.000	0.000	0.000
83	A	146	LEU	0	0.039	0.024	19.887	0.021	0.021	0.000	0.000	0.000
84	A	147	SER	0	0.003	0.023	22.767	-0.019	-0.019	0.000	0.000	0.000
85	A	148	ILE	0	0.018	-0.006	22.468	0.017	0.017	0.000	0.000	0.000
86	A	149	VAL	0	-0.019	0.006	24.030	-0.021	-0.021	0.000	0.000	0.000
87	A	150	SER	0	0.000	-0.011	24.168	0.012	0.012	0.000	0.000	0.000
88	A	151	LYS	1	0.846	0.923	25.861	-0.132	-0.132	0.000	0.000	0.000
89	A	152	THR	0	0.046	0.009	26.545	0.008	0.008	0.000	0.000	0.000
90	A	153	PRO	0	0.038	0.001	26.124	0.002	0.002	0.000	0.000	0.000
91	A	154	SER	0	0.026	0.014	28.300	0.001	0.001	0.000	0.000	0.000
92	A	155	GLU	-1	-0.819	-0.835	30.701	0.101	0.101	0.000	0.000	0.000
93	A	156	SER	0	-0.025	-0.025	27.294	0.006	0.006	0.000	0.000	0.000
94	A	157	PRO	0	0.015	0.025	27.392	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:ALA)