FMO DATABASE

FMODB ID: 221MR

Calculation Name: 4UZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UZZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q23KH7

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-787881.771656
FMO2-HF: Nuclear repulsion	743276.063604
FMO2-HF: Total energy	-44605.708052
FMO2-MP2: Total energy	-44734.321123

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:233:ALA)

Summations of interaction energy for fragment #1(A:233: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.
-0.586	2.791	-0.026	-1.981	-1.37	0.006

Interaction energy analysis for fragmet #1(A:233:ALA)

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 : 0.021

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	A	235	SER	0	0.015	0.001	3.811	-1.621	1.756	-0.026	-1.981	-1.370	0.006
4	A	236	PRO	0	0.091	0.032	6.559	0.003	0.003	0.000	0.000	0.000	0.000
5	A	237	LYS	1	0.927	0.974	8.377	0.453	0.453	0.000	0.000	0.000	0.000
6	A	238	GLN	0	0.050	0.011	7.358	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	239	ILE	0	0.013	0.021	4.834	0.113	0.113	0.000	0.000	0.000	0.000
8	A	240	GLN	0	0.020	0.010	8.838	0.131	0.131	0.000	0.000	0.000	0.000
9	A	241	MET	0	-0.018	-0.004	12.145	0.079	0.079	0.000	0.000	0.000	0.000
10	A	242	TRP	0	0.002	0.001	10.213	0.090	0.090	0.000	0.000	0.000	0.000
11	A	243	ILE	0	0.045	0.013	11.766	0.072	0.072	0.000	0.000	0.000	0.000
12	A	244	ASN	0	0.003	0.005	14.130	0.067	0.067	0.000	0.000	0.000	0.000
13	A	245	ASN	0	0.015	0.015	15.306	0.040	0.040	0.000	0.000	0.000	0.000
14	A	246	VAL	0	-0.009	-0.002	14.710	0.033	0.033	0.000	0.000	0.000	0.000
15	A	247	ALA	0	-0.038	-0.031	17.462	0.028	0.028	0.000	0.000	0.000	0.000
16	A	248	GLU	-1	-0.947	-0.956	19.783	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	249	ILE	0	0.002	0.010	20.995	0.018	0.018	0.000	0.000	0.000	0.000
18	A	250	ARG	1	0.920	0.942	20.766	0.012	0.012	0.000	0.000	0.000	0.000
19	A	251	LYS	1	0.971	0.982	21.125	0.088	0.088	0.000	0.000	0.000	0.000
20	A	252	THR	0	-0.023	-0.027	25.283	0.008	0.008	0.000	0.000	0.000	0.000
21	A	253	LYS	1	0.914	0.976	25.889	0.056	0.056	0.000	0.000	0.000	0.000
22	A	254	GLN	0	-0.061	-0.032	28.012	0.005	0.005	0.000	0.000	0.000	0.000
23	A	255	PRO	0	0.040	0.025	29.205	0.003	0.003	0.000	0.000	0.000	0.000
24	A	256	HIS	0	-0.017	-0.008	30.799	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	257	SER	0	0.004	0.003	28.293	0.008	0.008	0.000	0.000	0.000	0.000
26	A	258	VAL	0	-0.009	0.011	25.444	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	259	SER	0	-0.069	-0.045	22.085	0.006	0.006	0.000	0.000	0.000	0.000
28	A	260	TYR	0	0.010	-0.002	21.761	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	261	THR	0	-0.089	-0.070	15.283	0.001	0.001	0.000	0.000	0.000	0.000
30	A	262	LYS	1	0.789	0.890	13.366	-0.221	-0.221	0.000	0.000	0.000	0.000
31	A	263	PRO	0	-0.005	-0.010	18.185	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	264	MET	0	-0.035	0.005	21.474	0.009	0.009	0.000	0.000	0.000	0.000
33	A	265	PRO	0	0.028	0.014	24.373	0.004	0.004	0.000	0.000	0.000	0.000
34	A	266	GLU	-1	-0.908	-0.940	27.530	0.063	0.063	0.000	0.000	0.000	0.000
35	A	267	ILE	0	-0.002	-0.021	30.543	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	268	ASP	-1	-0.898	-0.967	33.046	0.056	0.056	0.000	0.000	0.000	0.000
37	A	269	GLU	-1	-0.941	-0.962	30.286	0.092	0.092	0.000	0.000	0.000	0.000
38	A	270	LEU	0	-0.060	-0.035	29.434	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	271	MET	0	-0.103	-0.045	33.678	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	272	GLN	0	-0.064	-0.006	36.625	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	273	GLU	-1	-0.893	-0.934	38.321	0.035	0.035	0.000	0.000	0.000	0.000
42	A	274	TRP	0	-0.032	-0.033	34.857	0.005	0.005	0.000	0.000	0.000	0.000
43	A	275	PRO	0	0.011	0.012	36.682	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	276	GLN	0	0.029	-0.001	39.950	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	277	GLU	-1	-0.887	-0.951	39.381	0.056	0.056	0.000	0.000	0.000	0.000
46	A	278	ILE	0	0.013	0.003	34.430	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	279	GLU	-1	-0.889	-0.947	38.533	0.031	0.031	0.000	0.000	0.000	0.000
48	A	280	GLU	-1	-0.978	-0.982	41.332	0.037	0.037	0.000	0.000	0.000	0.000
49	A	281	ILE	0	-0.055	-0.041	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	282	LEU	0	-0.017	-0.009	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	283	GLN	0	-0.088	-0.018	40.091	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	284	HIS	0	-0.047	-0.031	42.357	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	285	LEU	0	0.006	0.022	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	286	LYS	1	0.827	0.908	39.749	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	287	ILE	0	0.000	-0.012	36.910	0.000	0.000	0.000	0.000	0.000	0.000
56	A	288	PRO	0	0.059	0.045	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	289	SER	0	-0.037	-0.033	35.788	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	290	GLU	-1	-0.952	-0.982	36.630	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	291	GLU	-1	-0.949	-0.968	34.494	0.001	0.001	0.000	0.000	0.000	0.000
60	A	292	LEU	0	-0.023	-0.011	34.522	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	293	ASP	-1	-0.946	-0.968	30.012	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	294	PHE	0	-0.002	0.009	29.833	0.002	0.002	0.000	0.000	0.000	0.000
63	A	295	ASN	0	-0.057	-0.044	26.820	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	296	LEU	0	0.036	0.003	29.494	0.004	0.004	0.000	0.000	0.000	0.000
65	A	297	SER	0	-0.011	-0.005	24.015	0.007	0.007	0.000	0.000	0.000	0.000
66	A	298	ASP	-1	-0.769	-0.871	24.972	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	299	PHE	0	0.035	0.033	27.128	0.008	0.008	0.000	0.000	0.000	0.000
68	A	300	CYS	0	-0.050	-0.040	26.980	0.004	0.004	0.000	0.000	0.000	0.000
69	A	301	LYS	1	0.857	0.922	21.955	0.012	0.012	0.000	0.000	0.000	0.000
70	A	302	LEU	0	0.000	0.016	26.037	0.009	0.009	0.000	0.000	0.000	0.000
71	A	303	ALA	0	0.017	0.001	29.090	0.006	0.006	0.000	0.000	0.000	0.000
72	A	304	CYS	0	-0.062	-0.035	26.296	0.001	0.001	0.000	0.000	0.000	0.000
73	A	305	ALA	0	-0.009	0.002	26.639	0.007	0.007	0.000	0.000	0.000	0.000
74	A	306	ILE	0	-0.045	-0.028	27.953	0.004	0.004	0.000	0.000	0.000	0.000
75	A	307	LEU	0	-0.030	-0.019	30.554	0.000	0.000	0.000	0.000	0.000	0.000
76	A	308	ASP	-1	-0.879	-0.921	28.172	0.085	0.085	0.000	0.000	0.000	0.000
77	A	309	ILE	0	-0.068	-0.022	25.557	0.006	0.006	0.000	0.000	0.000	0.000
78	A	310	PRO	0	-0.005	0.000	21.204	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	311	VAL	0	0.035	0.005	19.605	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	312	HIS	0	0.001	-0.002	16.348	0.034	0.034	0.000	0.000	0.000	0.000
81	A	313	ASP	-1	-0.806	-0.911	12.259	0.207	0.207	0.000	0.000	0.000	0.000
82	A	314	GLN	0	-0.088	-0.028	9.771	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	315	PRO	0	0.024	-0.006	13.971	0.020	0.020	0.000	0.000	0.000	0.000
84	A	316	ASN	0	0.004	-0.005	12.477	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	317	GLU	-1	-0.882	-0.956	14.549	-0.261	-0.261	0.000	0.000	0.000	0.000
86	A	318	SER	0	-0.034	-0.029	17.714	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	319	ASN	0	-0.004	0.003	17.137	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	320	VAL	0	0.042	0.021	19.426	0.012	0.012	0.000	0.000	0.000	0.000
89	A	321	ILE	0	-0.023	-0.011	22.737	0.004	0.004	0.000	0.000	0.000	0.000
90	A	322	GLU	-1	-0.808	-0.877	19.932	0.008	0.008	0.000	0.000	0.000	0.000
91	A	323	SER	0	0.029	-0.001	23.025	0.003	0.003	0.000	0.000	0.000	0.000
92	A	324	LEU	0	0.015	-0.005	24.866	0.002	0.002	0.000	0.000	0.000	0.000
93	A	325	HIS	0	0.005	0.032	26.973	0.002	0.002	0.000	0.000	0.000	0.000
94	A	326	VAL	0	0.044	0.031	26.257	0.000	0.000	0.000	0.000	0.000	0.000
95	A	327	LEU	0	0.040	0.031	29.009	0.001	0.001	0.000	0.000	0.000	0.000
96	A	328	PHE	0	-0.041	-0.034	31.208	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	329	THR	0	-0.032	-0.025	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	330	LEU	0	0.036	0.034	33.033	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	331	TYR	0	-0.018	-0.017	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	332	SER	0	-0.034	-0.021	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	333	GLU	-1	-0.907	-0.971	36.685	0.022	0.022	0.000	0.000	0.000	0.000
102	A	334	PHE	0	0.026	0.017	37.450	0.000	0.000	0.000	0.000	0.000	0.000
103	A	335	LYS	1	0.830	0.905	41.075	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	336	SER	0	-0.034	-0.005	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	337	ASN	0	0.045	0.024	42.167	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	338	GLN	0	0.013	0.018	45.306	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	339	HIS	0	-0.118	-0.042	47.104	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	340	PHE	0	-0.017	-0.006	48.665	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:233:ALA)