FMO DATABASE

FMODB ID: 7GRKK

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	OptH
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	-788449.84546
FMO2-HF: Nuclear repulsion	743844.95556
FMO2-HF: Total energy	-44604.8899
FMO2-MP2: Total energy	-44733.584575

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.
-0.652	2.668	-0.023	-1.973	-1.324	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 : 0.041 / 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

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	-0.017	0.000	3.811	-1.614	1.706	-0.023	-1.973	-1.324	0.006
4	A	236	PRO	0	0.101	0.039	6.488	0.007	0.007	0.000	0.000	0.000	0.000
5	A	237	LYS	1	0.980	0.992	8.298	0.548	0.548	0.000	0.000	0.000	0.000
6	A	238	GLN	0	0.036	-0.012	6.985	-0.399	-0.399	0.000	0.000	0.000	0.000
7	A	239	ILE	0	0.026	0.031	4.909	0.135	0.135	0.000	0.000	0.000	0.000
8	A	240	GLN	0	0.014	0.000	8.819	0.140	0.140	0.000	0.000	0.000	0.000
9	A	241	MET	0	-0.031	-0.010	12.086	0.085	0.085	0.000	0.000	0.000	0.000
10	A	242	TRP	0	0.002	-0.001	10.163	0.092	0.092	0.000	0.000	0.000	0.000
11	A	243	ILE	0	0.046	0.016	11.721	0.075	0.075	0.000	0.000	0.000	0.000
12	A	244	ASN	0	0.022	0.020	14.115	0.065	0.065	0.000	0.000	0.000	0.000
13	A	245	ASN	0	0.019	0.018	14.738	0.047	0.047	0.000	0.000	0.000	0.000
14	A	246	VAL	0	-0.016	-0.003	14.738	0.034	0.034	0.000	0.000	0.000	0.000
15	A	247	ALA	0	-0.038	-0.032	17.452	0.027	0.027	0.000	0.000	0.000	0.000
16	A	248	GLU	-1	-0.930	-0.950	19.770	-0.158	-0.158	0.000	0.000	0.000	0.000
17	A	249	ILE	0	-0.004	0.001	20.820	0.017	0.017	0.000	0.000	0.000	0.000
18	A	250	ARG	1	0.961	0.964	20.328	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	251	LYS	1	0.967	0.981	21.358	0.085	0.085	0.000	0.000	0.000	0.000
20	A	252	THR	0	-0.031	-0.024	25.270	0.008	0.008	0.000	0.000	0.000	0.000
21	A	253	LYS	1	0.913	0.980	25.761	0.041	0.041	0.000	0.000	0.000	0.000
22	A	254	GLN	0	-0.080	-0.049	28.002	0.005	0.005	0.000	0.000	0.000	0.000
23	A	255	PRO	0	0.047	0.038	29.193	0.002	0.002	0.000	0.000	0.000	0.000
24	A	256	HIS	0	-0.006	-0.009	30.785	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	257	SER	0	-0.038	-0.016	28.579	0.007	0.007	0.000	0.000	0.000	0.000
26	A	258	VAL	0	0.033	0.029	25.238	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	259	SER	0	-0.082	-0.050	22.233	0.006	0.006	0.000	0.000	0.000	0.000
28	A	260	TYR	0	-0.011	-0.029	21.704	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	261	THR	0	-0.082	-0.062	15.167	0.003	0.003	0.000	0.000	0.000	0.000
30	A	262	LYS	1	0.849	0.924	12.680	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	263	PRO	0	0.006	-0.003	18.175	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	264	MET	0	-0.030	-0.001	21.466	0.007	0.007	0.000	0.000	0.000	0.000
33	A	265	PRO	0	0.048	0.023	24.352	0.005	0.005	0.000	0.000	0.000	0.000
34	A	266	GLU	-1	-0.915	-0.948	27.489	0.073	0.073	0.000	0.000	0.000	0.000
35	A	267	ILE	0	0.015	-0.010	30.535	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	268	ASP	-1	-0.895	-0.973	33.033	0.061	0.061	0.000	0.000	0.000	0.000
37	A	269	GLU	-1	-0.939	-0.960	30.550	0.095	0.095	0.000	0.000	0.000	0.000
38	A	270	LEU	0	-0.066	-0.036	29.470	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	271	MET	0	-0.100	-0.045	33.637	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	272	GLN	0	-0.070	-0.015	36.569	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	273	GLU	-1	-0.902	-0.932	38.286	0.035	0.035	0.000	0.000	0.000	0.000
42	A	274	TRP	0	-0.025	-0.029	34.815	0.005	0.005	0.000	0.000	0.000	0.000
43	A	275	PRO	0	0.018	0.007	36.647	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	276	GLN	0	0.028	0.003	39.931	0.000	0.000	0.000	0.000	0.000	0.000
45	A	277	GLU	-1	-0.883	-0.948	39.452	0.054	0.054	0.000	0.000	0.000	0.000
46	A	278	ILE	0	0.013	0.011	34.476	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	279	GLU	-1	-0.915	-0.960	38.514	0.032	0.032	0.000	0.000	0.000	0.000
48	A	280	GLU	-1	-1.005	-1.005	41.307	0.036	0.036	0.000	0.000	0.000	0.000
49	A	281	ILE	0	-0.047	-0.038	37.038	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	282	LEU	0	-0.009	-0.009	36.312	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	283	GLN	0	-0.051	0.004	40.064	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	284	HIS	0	-0.056	-0.036	42.303	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	285	LEU	0	0.009	0.023	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	286	LYS	1	0.840	0.921	39.722	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	287	ILE	0	0.002	-0.013	36.827	0.000	0.000	0.000	0.000	0.000	0.000
56	A	288	PRO	0	0.072	0.053	35.084	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	289	SER	0	-0.045	-0.039	35.747	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	290	GLU	-1	-0.976	-0.990	36.581	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	291	GLU	-1	-0.930	-0.954	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	292	LEU	0	-0.031	-0.020	34.480	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	293	ASP	-1	-0.973	-0.988	29.562	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	294	PHE	0	0.037	0.033	29.793	0.002	0.002	0.000	0.000	0.000	0.000
63	A	295	ASN	0	-0.074	-0.039	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	296	LEU	0	0.023	-0.009	29.312	0.004	0.004	0.000	0.000	0.000	0.000
65	A	297	SER	0	-0.038	-0.025	23.370	0.009	0.009	0.000	0.000	0.000	0.000
66	A	298	ASP	-1	-0.809	-0.905	25.503	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	299	PHE	0	0.001	0.007	27.082	0.009	0.009	0.000	0.000	0.000	0.000
68	A	300	CYS	0	-0.039	-0.028	26.951	0.005	0.005	0.000	0.000	0.000	0.000
69	A	301	LYS	1	0.957	0.981	20.165	0.014	0.014	0.000	0.000	0.000	0.000
70	A	302	LEU	0	0.008	0.025	25.991	0.010	0.010	0.000	0.000	0.000	0.000
71	A	303	ALA	0	0.023	0.003	29.051	0.006	0.006	0.000	0.000	0.000	0.000
72	A	304	CYS	0	-0.058	-0.031	26.234	0.001	0.001	0.000	0.000	0.000	0.000
73	A	305	ALA	0	-0.015	0.000	26.713	0.007	0.007	0.000	0.000	0.000	0.000
74	A	306	ILE	0	-0.049	-0.030	27.919	0.005	0.005	0.000	0.000	0.000	0.000
75	A	307	LEU	0	-0.034	-0.021	30.532	0.000	0.000	0.000	0.000	0.000	0.000
76	A	308	ASP	-1	-0.873	-0.916	28.183	0.084	0.084	0.000	0.000	0.000	0.000
77	A	309	ILE	0	-0.068	-0.021	25.468	0.007	0.007	0.000	0.000	0.000	0.000
78	A	310	PRO	0	-0.021	-0.001	21.157	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	311	VAL	0	0.046	0.006	19.681	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	312	HIS	0	-0.011	-0.010	16.271	0.031	0.031	0.000	0.000	0.000	0.000
81	A	313	ASP	-1	-0.888	-0.949	12.155	0.174	0.174	0.000	0.000	0.000	0.000
82	A	314	GLN	0	-0.118	-0.050	9.917	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	315	PRO	0	0.034	-0.003	13.904	0.021	0.021	0.000	0.000	0.000	0.000
84	A	316	ASN	0	0.016	-0.005	12.566	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	317	GLU	-1	-0.924	-0.959	14.477	-0.245	-0.245	0.000	0.000	0.000	0.000
86	A	318	SER	0	-0.067	-0.041	17.636	0.010	0.010	0.000	0.000	0.000	0.000
87	A	319	ASN	0	0.041	0.022	17.360	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	320	VAL	0	0.032	0.011	19.358	0.013	0.013	0.000	0.000	0.000	0.000
89	A	321	ILE	0	-0.024	-0.007	22.656	0.005	0.005	0.000	0.000	0.000	0.000
90	A	322	GLU	-1	-0.836	-0.900	20.195	0.015	0.015	0.000	0.000	0.000	0.000
91	A	323	SER	0	0.049	0.002	23.130	0.005	0.005	0.000	0.000	0.000	0.000
92	A	324	LEU	0	0.011	-0.008	24.805	0.003	0.003	0.000	0.000	0.000	0.000
93	A	325	HIS	0	0.013	0.057	26.907	0.003	0.003	0.000	0.000	0.000	0.000
94	A	326	VAL	0	0.051	0.037	26.099	0.001	0.001	0.000	0.000	0.000	0.000
95	A	327	LEU	0	0.041	0.032	28.949	0.001	0.001	0.000	0.000	0.000	0.000
96	A	328	PHE	0	-0.046	-0.037	31.160	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	329	THR	0	-0.034	-0.027	31.201	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	330	LEU	0	0.030	0.030	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	331	TYR	0	-0.026	-0.017	34.747	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	332	SER	0	-0.066	-0.032	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	333	GLU	-1	-0.896	-0.973	36.791	0.028	0.028	0.000	0.000	0.000	0.000
102	A	334	PHE	0	0.035	0.031	38.228	0.000	0.000	0.000	0.000	0.000	0.000
103	A	335	LYS	1	0.822	0.896	41.019	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	336	SER	0	-0.055	-0.012	42.096	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	337	ASN	0	0.059	0.028	43.291	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	338	GLN	0	0.037	0.031	45.249	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	339	HIS	0	-0.126	-0.044	47.045	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	340	PHE	0	-0.018	-0.007	48.654	-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)