FMO DATABASE

FMODB ID: LJLR9

Calculation Name: 4UZZ-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UZZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q23KH7

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	110
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-792745.083407
FMO2-HF: Nuclear repulsion	747969.27147
FMO2-HF: Total energy	-44775.811937
FMO2-MP2: Total energy	-44905.038579

3D Structure Molmil

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:232:ACE )

Summations of interaction energy for fragment #1(A:232: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.
1.072	1.861	-0.007	-0.391	-0.392	0

Interaction energy analysis for fragmet #1(A:232:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

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	234	ALA	0	0.018	0.008	3.816	1.192	1.981	-0.007	-0.391	-0.392
4	A	235	SER	0	-0.013	0.002	7.173	0.034	0.034	0.000	0.000	0.000
5	A	236	PRO	0	0.103	0.040	10.820	-0.027	-0.027	0.000	0.000	0.000
6	A	237	LYS	1	0.982	0.993	13.246	0.237	0.237	0.000	0.000	0.000
7	A	238	GLN	0	0.036	-0.012	9.314	-0.059	-0.059	0.000	0.000	0.000
8	A	239	ILE	0	0.025	0.031	9.486	0.049	0.049	0.000	0.000	0.000
9	A	240	GLN	0	0.018	0.001	12.522	0.027	0.027	0.000	0.000	0.000
10	A	241	MET	0	-0.035	-0.011	14.840	0.038	0.038	0.000	0.000	0.000
11	A	242	TRP	0	0.004	0.001	12.802	0.015	0.015	0.000	0.000	0.000
12	A	243	ILE	0	0.045	0.016	14.932	0.032	0.032	0.000	0.000	0.000
13	A	244	ASN	0	0.022	0.020	17.366	0.020	0.020	0.000	0.000	0.000
14	A	245	ASN	0	0.021	0.018	16.770	0.025	0.025	0.000	0.000	0.000
15	A	246	VAL	0	-0.023	-0.006	17.063	0.021	0.021	0.000	0.000	0.000
16	A	247	ALA	0	-0.035	-0.031	19.911	0.017	0.017	0.000	0.000	0.000
17	A	248	GLU	-1	-0.929	-0.950	22.695	-0.066	-0.066	0.000	0.000	0.000
18	A	249	ILE	0	-0.002	0.001	22.901	0.012	0.012	0.000	0.000	0.000
19	A	250	ARG	1	0.963	0.964	22.629	0.110	0.110	0.000	0.000	0.000
20	A	251	LYS	1	0.967	0.981	24.756	0.127	0.127	0.000	0.000	0.000
21	A	252	THR	0	-0.035	-0.026	28.225	0.007	0.007	0.000	0.000	0.000
22	A	253	LYS	1	0.909	0.979	27.836	0.053	0.053	0.000	0.000	0.000
23	A	254	GLN	0	-0.048	-0.033	30.602	0.004	0.004	0.000	0.000	0.000
24	A	255	PRO	0	0.032	0.029	32.129	-0.004	-0.004	0.000	0.000	0.000
25	A	256	HIS	0	-0.022	-0.017	33.822	0.000	0.000	0.000	0.000	0.000
26	A	257	SER	0	-0.046	-0.015	31.441	-0.001	-0.001	0.000	0.000	0.000
27	A	258	VAL	0	0.044	0.032	28.802	-0.003	-0.003	0.000	0.000	0.000
28	A	259	SER	0	-0.080	-0.049	25.381	0.004	0.004	0.000	0.000	0.000
29	A	260	TYR	0	-0.011	-0.029	25.230	-0.007	-0.007	0.000	0.000	0.000
30	A	261	THR	0	-0.083	-0.062	18.816	-0.008	-0.008	0.000	0.000	0.000
31	A	262	LYS	1	0.851	0.924	16.672	0.305	0.305	0.000	0.000	0.000
32	A	263	PRO	0	0.006	-0.003	21.217	0.011	0.011	0.000	0.000	0.000
33	A	264	MET	0	-0.030	-0.001	24.447	-0.014	-0.014	0.000	0.000	0.000
34	A	265	PRO	0	0.046	0.022	27.587	0.001	0.001	0.000	0.000	0.000
35	A	266	GLU	-1	-0.912	-0.947	30.537	-0.077	-0.077	0.000	0.000	0.000
36	A	267	ILE	0	0.012	-0.011	33.423	0.000	0.000	0.000	0.000	0.000
37	A	268	ASP	-1	-0.893	-0.972	36.225	-0.058	-0.058	0.000	0.000	0.000
38	A	269	GLU	-1	-0.939	-0.959	33.325	-0.080	-0.080	0.000	0.000	0.000
39	A	270	LEU	0	-0.067	-0.036	33.106	0.000	0.000	0.000	0.000	0.000
40	A	271	MET	0	-0.097	-0.044	37.109	0.002	0.002	0.000	0.000	0.000
41	A	272	GLN	0	-0.071	-0.015	39.762	0.005	0.005	0.000	0.000	0.000
42	A	273	GLU	-1	-0.903	-0.933	41.696	-0.047	-0.047	0.000	0.000	0.000
43	A	274	TRP	0	-0.026	-0.028	38.874	-0.003	-0.003	0.000	0.000	0.000
44	A	275	PRO	0	0.017	0.007	40.003	0.003	0.003	0.000	0.000	0.000
45	A	276	GLN	0	0.030	0.003	43.345	0.000	0.000	0.000	0.000	0.000
46	A	277	GLU	-1	-0.884	-0.948	42.987	-0.048	-0.048	0.000	0.000	0.000
47	A	278	ILE	0	0.014	0.011	38.305	0.000	0.000	0.000	0.000	0.000
48	A	279	GLU	-1	-0.915	-0.961	42.462	-0.044	-0.044	0.000	0.000	0.000
49	A	280	GLU	-1	-1.004	-1.004	45.395	-0.041	-0.041	0.000	0.000	0.000
50	A	281	ILE	0	-0.047	-0.038	41.152	0.001	0.001	0.000	0.000	0.000
51	A	282	LEU	0	-0.013	-0.011	40.885	0.000	0.000	0.000	0.000	0.000
52	A	283	GLN	0	-0.049	0.005	44.627	0.002	0.002	0.000	0.000	0.000
53	A	284	HIS	0	-0.055	-0.035	46.992	0.002	0.002	0.000	0.000	0.000
54	A	285	LEU	0	0.010	0.023	40.291	0.000	0.000	0.000	0.000	0.000
55	A	286	LYS	1	0.837	0.920	44.597	0.044	0.044	0.000	0.000	0.000
56	A	287	ILE	0	0.002	-0.013	41.957	-0.002	-0.002	0.000	0.000	0.000
57	A	288	PRO	0	0.073	0.053	40.290	0.002	0.002	0.000	0.000	0.000
58	A	289	SER	0	-0.046	-0.039	41.094	-0.002	-0.002	0.000	0.000	0.000
59	A	290	GLU	-1	-0.976	-0.990	41.985	-0.048	-0.048	0.000	0.000	0.000
60	A	291	GLU	-1	-0.930	-0.954	39.623	-0.056	-0.056	0.000	0.000	0.000
61	A	292	LEU	0	-0.031	-0.019	39.959	-0.002	-0.002	0.000	0.000	0.000
62	A	293	ASP	-1	-0.973	-0.988	35.054	-0.080	-0.080	0.000	0.000	0.000
63	A	294	PHE	0	0.036	0.032	35.287	-0.006	-0.006	0.000	0.000	0.000
64	A	295	ASN	0	-0.075	-0.039	32.701	-0.001	-0.001	0.000	0.000	0.000
65	A	296	LEU	0	0.024	-0.008	34.649	-0.001	-0.001	0.000	0.000	0.000
66	A	297	SER	0	-0.038	-0.025	28.740	-0.003	-0.003	0.000	0.000	0.000
67	A	298	ASP	-1	-0.808	-0.905	30.931	-0.110	-0.110	0.000	0.000	0.000
68	A	299	PHE	0	0.001	0.007	32.457	0.000	0.000	0.000	0.000	0.000
69	A	300	CYS	0	-0.038	-0.027	32.058	0.001	0.001	0.000	0.000	0.000
70	A	301	LYS	1	0.955	0.981	25.512	0.148	0.148	0.000	0.000	0.000
71	A	302	LEU	0	0.008	0.025	31.064	-0.001	-0.001	0.000	0.000	0.000
72	A	303	ALA	0	0.018	0.002	34.080	0.002	0.002	0.000	0.000	0.000
73	A	304	CYS	0	-0.056	-0.031	30.847	0.001	0.001	0.000	0.000	0.000
74	A	305	ALA	0	-0.014	0.001	31.484	0.000	0.000	0.000	0.000	0.000
75	A	306	ILE	0	-0.049	-0.030	32.540	0.003	0.003	0.000	0.000	0.000
76	A	307	LEU	0	-0.033	-0.020	35.029	0.004	0.004	0.000	0.000	0.000
77	A	308	ASP	-1	-0.871	-0.916	32.227	-0.088	-0.088	0.000	0.000	0.000
78	A	309	ILE	0	-0.070	-0.022	29.743	-0.005	-0.005	0.000	0.000	0.000
79	A	310	PRO	0	-0.020	-0.001	25.208	-0.005	-0.005	0.000	0.000	0.000
80	A	311	VAL	0	0.044	0.006	24.570	0.001	0.001	0.000	0.000	0.000
81	A	312	HIS	0	-0.012	-0.010	20.424	-0.034	-0.034	0.000	0.000	0.000
82	A	313	ASP	-1	-0.886	-0.948	17.056	-0.327	-0.327	0.000	0.000	0.000
83	A	314	GLN	0	-0.117	-0.050	14.689	0.013	0.013	0.000	0.000	0.000
84	A	315	PRO	0	0.030	-0.004	18.341	0.012	0.012	0.000	0.000	0.000
85	A	316	ASN	0	0.021	-0.002	17.734	0.028	0.028	0.000	0.000	0.000
86	A	317	GLU	-1	-0.926	-0.959	19.494	-0.156	-0.156	0.000	0.000	0.000
87	A	318	SER	0	-0.067	-0.042	22.421	0.022	0.022	0.000	0.000	0.000
88	A	319	ASN	0	0.038	0.022	22.099	0.024	0.024	0.000	0.000	0.000
89	A	320	VAL	0	0.035	0.011	24.041	0.009	0.009	0.000	0.000	0.000
90	A	321	ILE	0	-0.025	-0.007	27.379	0.010	0.010	0.000	0.000	0.000
91	A	322	GLU	-1	-0.833	-0.900	23.984	-0.156	-0.156	0.000	0.000	0.000
92	A	323	SER	0	0.045	0.001	27.589	0.004	0.004	0.000	0.000	0.000
93	A	324	LEU	0	0.013	-0.008	29.215	0.008	0.008	0.000	0.000	0.000
94	A	325	HIS	0	0.011	0.057	30.977	0.003	0.003	0.000	0.000	0.000
95	A	326	VAL	0	0.053	0.038	30.031	0.006	0.006	0.000	0.000	0.000
96	A	327	LEU	0	0.039	0.031	32.926	0.006	0.006	0.000	0.000	0.000
97	A	328	PHE	0	-0.043	-0.036	35.454	0.006	0.006	0.000	0.000	0.000
98	A	329	THR	0	-0.033	-0.028	35.014	0.006	0.006	0.000	0.000	0.000
99	A	330	LEU	0	0.026	0.029	36.899	0.004	0.004	0.000	0.000	0.000
100	A	331	TYR	0	-0.027	-0.016	38.638	0.006	0.006	0.000	0.000	0.000
101	A	332	SER	0	-0.064	-0.031	40.558	0.005	0.005	0.000	0.000	0.000
102	A	333	GLU	-1	-0.897	-0.973	40.278	-0.048	-0.048	0.000	0.000	0.000
103	A	334	PHE	0	0.035	0.031	42.259	0.003	0.003	0.000	0.000	0.000
104	A	335	LYS	1	0.818	0.894	44.845	0.044	0.044	0.000	0.000	0.000
105	A	336	SER	0	-0.051	-0.010	45.628	0.003	0.003	0.000	0.000	0.000
106	A	337	ASN	0	0.065	0.032	46.478	0.002	0.002	0.000	0.000	0.000
107	A	338	GLN	0	0.036	0.032	48.838	0.001	0.001	0.000	0.000	0.000
108	A	339	HIS	0	-0.129	-0.051	50.781	0.003	0.003	0.000	0.000	0.000
109	A	340	PHE	0	-0.028	-0.023	52.743	0.001	0.001	0.000	0.000	0.000
110	A	341	NME	0	0.006	0.016	52.083	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:232:ACE )