FMO DATABASE

FMODB ID: K3693

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

Total energy (hartree)

FMO2-HF: Electronic energy	-667122.410353
FMO2-HF: Nuclear repulsion	629528.455751
FMO2-HF: Total energy	-37593.954602
FMO2-MP2: Total energy	-37703.63956

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.
-1.331	0.173	-0.022	-0.655	-0.828	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 : -0.011 / q_NPA : -0.019

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	A	66	GLU	-1	-0.949	-0.958	3.801	-1.163	0.341	-0.022	-0.655	-0.828
4	A	67	ASN	0	-0.007	-0.007	5.817	0.343	0.343	0.000	0.000	0.000
5	A	68	ARG	1	0.811	0.855	8.555	-0.005	-0.005	0.000	0.000	0.000
6	A	69	ALA	0	-0.021	-0.008	9.417	0.010	0.010	0.000	0.000	0.000
7	A	70	SER	0	-0.062	-0.031	5.515	-0.108	-0.108	0.000	0.000	0.000
8	A	71	ARG	1	0.900	0.923	7.491	0.045	0.045	0.000	0.000	0.000
9	A	72	MET	0	-0.029	-0.006	9.973	-0.026	-0.026	0.000	0.000	0.000
10	A	73	ARG	1	0.862	0.914	9.127	-0.652	-0.652	0.000	0.000	0.000
11	A	74	GLU	-1	-0.914	-0.960	8.787	-0.090	-0.090	0.000	0.000	0.000
12	A	75	LYS	1	0.940	0.972	10.710	0.003	0.003	0.000	0.000	0.000
13	A	76	LEU	0	-0.038	-0.030	14.111	-0.011	-0.011	0.000	0.000	0.000
14	A	77	GLN	0	-0.041	-0.039	13.062	0.023	0.023	0.000	0.000	0.000
15	A	78	LYS	1	0.864	0.936	14.151	0.026	0.026	0.000	0.000	0.000
16	A	79	GLU	-1	-0.901	-0.942	15.883	-0.012	-0.012	0.000	0.000	0.000
17	A	80	LEU	0	-0.069	-0.040	18.629	-0.004	-0.004	0.000	0.000	0.000
18	A	81	GLU	-1	-0.926	-0.921	18.249	0.065	0.065	0.000	0.000	0.000
19	A	82	PRO	0	-0.099	-0.031	17.219	-0.001	-0.001	0.000	0.000	0.000
20	A	83	VAL	0	-0.003	-0.007	18.785	0.013	0.013	0.000	0.000	0.000
21	A	84	GLU	-1	-0.827	-0.903	19.110	0.220	0.220	0.000	0.000	0.000
22	A	85	LEU	0	0.021	0.016	14.028	-0.020	-0.020	0.000	0.000	0.000
23	A	86	VAL	0	0.003	0.013	15.608	0.073	0.073	0.000	0.000	0.000
24	A	87	ILE	0	-0.014	-0.014	12.593	-0.047	-0.047	0.000	0.000	0.000
25	A	88	GLU	-1	-0.873	-0.925	14.330	0.314	0.314	0.000	0.000	0.000
26	A	89	ASP	-1	-0.804	-0.869	14.495	0.209	0.209	0.000	0.000	0.000
27	A	90	VAL	0	0.011	-0.010	16.577	0.004	0.004	0.000	0.000	0.000
28	A	91	SER	0	0.026	-0.021	17.728	-0.038	-0.038	0.000	0.000	0.000
29	A	92	TYR	0	-0.053	-0.022	18.648	-0.032	-0.032	0.000	0.000	0.000
30	A	93	GLN	0	-0.044	-0.023	21.353	-0.012	-0.012	0.000	0.000	0.000
31	A	94	HIS	0	-0.045	-0.016	23.606	-0.020	-0.020	0.000	0.000	0.000
32	A	95	ALA	0	-0.024	0.003	22.167	-0.012	-0.012	0.000	0.000	0.000
33	A	96	GLY	0	0.063	0.044	22.490	0.007	0.007	0.000	0.000	0.000
34	A	97	HIS	0	0.041	0.000	23.272	-0.003	-0.003	0.000	0.000	0.000
35	A	98	ALA	0	-0.001	0.000	23.927	-0.006	-0.006	0.000	0.000	0.000
36	A	99	GLY	0	-0.025	-0.011	25.005	-0.008	-0.008	0.000	0.000	0.000
37	A	100	MET	0	-0.034	-0.022	24.136	-0.009	-0.009	0.000	0.000	0.000
38	A	101	LYS	1	0.984	0.997	17.896	-0.075	-0.075	0.000	0.000	0.000
39	A	102	GLY	0	-0.006	0.000	17.581	-0.007	-0.007	0.000	0.000	0.000
40	A	103	ARG	1	0.892	0.939	18.568	0.047	0.047	0.000	0.000	0.000
41	A	104	THR	0	0.015	0.016	20.029	-0.004	-0.004	0.000	0.000	0.000
42	A	105	ASP	-1	-0.823	-0.894	16.355	-0.007	-0.007	0.000	0.000	0.000
43	A	106	ASP	-1	-0.903	-0.964	16.674	0.045	0.045	0.000	0.000	0.000
44	A	107	GLU	-1	-0.824	-0.897	11.486	0.235	0.235	0.000	0.000	0.000
45	A	108	THR	0	0.035	0.025	16.154	-0.013	-0.013	0.000	0.000	0.000
46	A	109	HIS	0	-0.009	-0.028	19.210	-0.017	-0.017	0.000	0.000	0.000
47	A	110	PHE	0	0.036	0.014	13.655	0.030	0.030	0.000	0.000	0.000
48	A	111	ASN	0	-0.061	-0.028	18.991	-0.047	-0.047	0.000	0.000	0.000
49	A	112	VAL	0	0.011	-0.001	17.161	0.034	0.034	0.000	0.000	0.000
50	A	113	LYS	1	0.792	0.884	19.317	-0.213	-0.213	0.000	0.000	0.000
51	A	114	ILE	0	0.007	0.002	19.074	0.022	0.022	0.000	0.000	0.000
52	A	115	VAL	0	-0.014	-0.004	21.027	-0.023	-0.023	0.000	0.000	0.000
53	A	116	SER	0	0.045	-0.013	21.866	0.005	0.005	0.000	0.000	0.000
54	A	117	LYS	1	1.045	1.000	23.689	-0.078	-0.078	0.000	0.000	0.000
55	A	118	GLY	0	0.026	0.036	25.205	-0.008	-0.008	0.000	0.000	0.000
56	A	119	PHE	0	-0.032	-0.043	23.050	-0.008	-0.008	0.000	0.000	0.000
57	A	120	GLU	-1	-0.888	-0.953	28.193	0.061	0.061	0.000	0.000	0.000
58	A	121	GLY	0	-0.005	0.007	31.384	-0.004	-0.004	0.000	0.000	0.000
59	A	122	MET	0	-0.101	-0.029	28.050	-0.004	-0.004	0.000	0.000	0.000
60	A	123	ASN	0	0.068	0.029	32.711	0.005	0.005	0.000	0.000	0.000
61	A	124	LEU	0	0.080	0.021	30.525	0.001	0.001	0.000	0.000	0.000
62	A	125	VAL	0	0.031	0.010	30.475	0.003	0.003	0.000	0.000	0.000
63	A	126	LYS	1	0.954	0.974	30.558	-0.032	-0.032	0.000	0.000	0.000
64	A	127	ARG	1	0.804	0.894	27.201	-0.072	-0.072	0.000	0.000	0.000
65	A	128	HIS	1	0.894	0.945	26.166	-0.079	-0.079	0.000	0.000	0.000
66	A	129	ARG	1	0.980	0.997	26.139	-0.024	-0.024	0.000	0.000	0.000
67	A	130	LEU	0	-0.012	0.012	23.965	-0.005	-0.005	0.000	0.000	0.000
68	A	131	VAL	0	0.022	-0.001	20.515	-0.004	-0.004	0.000	0.000	0.000
69	A	132	TYR	0	0.019	-0.006	21.513	-0.002	-0.002	0.000	0.000	0.000
70	A	133	HIS	0	-0.022	0.010	22.987	-0.007	-0.007	0.000	0.000	0.000
71	A	134	LEU	0	-0.019	-0.012	19.009	-0.011	-0.011	0.000	0.000	0.000
72	A	135	LEU	0	-0.007	-0.009	16.173	-0.006	-0.006	0.000	0.000	0.000
73	A	136	ARG	1	0.899	0.941	19.256	0.001	0.001	0.000	0.000	0.000
74	A	137	GLU	-1	-0.848	-0.915	16.713	-0.088	-0.088	0.000	0.000	0.000
75	A	138	GLU	-1	-0.743	-0.824	13.717	-0.021	-0.021	0.000	0.000	0.000
76	A	139	LEU	0	-0.077	-0.037	17.868	0.003	0.003	0.000	0.000	0.000
77	A	140	ASP	-1	-0.925	-0.943	21.310	-0.017	-0.017	0.000	0.000	0.000
78	A	141	THR	0	-0.100	-0.076	17.888	-0.011	-0.011	0.000	0.000	0.000
79	A	142	GLY	0	0.037	0.022	18.340	-0.012	-0.012	0.000	0.000	0.000
80	A	143	LEU	0	-0.073	-0.026	17.734	0.017	0.017	0.000	0.000	0.000
81	A	144	HIS	0	-0.002	0.009	19.771	-0.012	-0.012	0.000	0.000	0.000
82	A	145	ALA	0	-0.023	-0.012	22.274	-0.004	-0.004	0.000	0.000	0.000
83	A	146	LEU	0	0.029	0.018	19.291	0.017	0.017	0.000	0.000	0.000
84	A	147	SER	0	-0.006	0.010	22.347	-0.017	-0.017	0.000	0.000	0.000
85	A	148	ILE	0	0.011	-0.005	22.276	0.014	0.014	0.000	0.000	0.000
86	A	149	VAL	0	-0.023	-0.005	23.455	-0.014	-0.014	0.000	0.000	0.000
87	A	150	SER	0	-0.003	-0.008	23.734	0.008	0.008	0.000	0.000	0.000
88	A	151	LYS	1	0.856	0.917	25.213	-0.102	-0.102	0.000	0.000	0.000
89	A	152	THR	0	0.059	0.021	25.976	0.005	0.005	0.000	0.000	0.000
90	A	153	PRO	0	0.025	-0.012	25.729	0.003	0.003	0.000	0.000	0.000
91	A	154	SER	0	0.039	0.027	27.911	0.002	0.002	0.000	0.000	0.000
92	A	155	GLU	-1	-0.828	-0.858	30.171	0.077	0.077	0.000	0.000	0.000
93	A	156	SER	0	-0.057	-0.030	27.370	0.005	0.005	0.000	0.000	0.000
94	A	157	PRO	0	0.032	0.031	27.304	0.001	0.001	0.000	0.000	0.000

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