FMO DATABASE

FMODB ID: 66Q4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-789252.58643
FMO2-HF: Nuclear repulsion	744646.471624
FMO2-HF: Total energy	-44606.114806
FMO2-MP2: Total energy	-44734.661751

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.
0.123	2.754	-0.015	-1.528	-1.088	0.005

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 : 0.042 / 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	0.034	0.008	3.872	-0.908	1.723	-0.015	-1.528	-1.088	0.005
4	A	236	PRO	0	0.056	0.024	6.483	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	237	LYS	1	0.889	0.933	8.484	0.416	0.416	0.000	0.000	0.000	0.000
6	A	238	GLN	0	0.026	0.018	7.634	-0.142	-0.142	0.000	0.000	0.000	0.000
7	A	239	ILE	0	0.011	0.011	4.829	0.087	0.087	0.000	0.000	0.000	0.000
8	A	240	GLN	0	0.034	0.006	8.605	0.146	0.146	0.000	0.000	0.000	0.000
9	A	241	MET	0	-0.016	-0.002	11.996	0.086	0.086	0.000	0.000	0.000	0.000
10	A	242	TRP	0	-0.004	0.001	10.347	0.083	0.083	0.000	0.000	0.000	0.000
11	A	243	ILE	0	0.035	0.011	11.536	0.079	0.079	0.000	0.000	0.000	0.000
12	A	244	ASN	0	-0.016	0.000	14.010	0.073	0.073	0.000	0.000	0.000	0.000
13	A	245	ASN	0	0.022	0.006	15.503	0.042	0.042	0.000	0.000	0.000	0.000
14	A	246	VAL	0	-0.007	-0.002	14.768	0.035	0.035	0.000	0.000	0.000	0.000
15	A	247	ALA	0	-0.029	-0.024	17.509	0.035	0.035	0.000	0.000	0.000	0.000
16	A	248	GLU	-1	-0.927	-0.952	19.693	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	249	ILE	0	0.011	0.018	21.092	0.024	0.024	0.000	0.000	0.000	0.000
18	A	250	ARG	1	0.887	0.929	20.470	0.039	0.039	0.000	0.000	0.000	0.000
19	A	251	LYS	1	0.985	0.988	20.872	0.101	0.101	0.000	0.000	0.000	0.000
20	A	252	THR	0	-0.038	-0.037	25.352	0.009	0.009	0.000	0.000	0.000	0.000
21	A	253	LYS	1	0.907	0.968	26.032	0.081	0.081	0.000	0.000	0.000	0.000
22	A	254	GLN	0	-0.063	-0.028	27.935	0.006	0.006	0.000	0.000	0.000	0.000
23	A	255	PRO	0	0.059	0.030	29.558	0.004	0.004	0.000	0.000	0.000	0.000
24	A	256	HIS	0	-0.036	-0.009	30.642	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	257	SER	0	-0.019	-0.008	29.410	0.008	0.008	0.000	0.000	0.000	0.000
26	A	258	VAL	0	0.013	0.010	25.410	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	259	SER	0	-0.058	-0.032	22.265	0.006	0.006	0.000	0.000	0.000	0.000
28	A	260	TYR	0	0.013	0.003	21.486	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	261	THR	0	-0.084	-0.073	15.023	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	262	LYS	1	0.773	0.869	12.857	-0.229	-0.229	0.000	0.000	0.000	0.000
31	A	263	PRO	0	-0.006	-0.011	17.990	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	264	MET	0	-0.048	0.001	21.241	0.009	0.009	0.000	0.000	0.000	0.000
33	A	265	PRO	0	0.035	0.020	24.203	0.004	0.004	0.000	0.000	0.000	0.000
34	A	266	GLU	-1	-0.902	-0.944	27.488	0.052	0.052	0.000	0.000	0.000	0.000
35	A	267	ILE	0	-0.043	-0.026	30.373	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	268	ASP	-1	-0.880	-0.953	33.033	0.052	0.052	0.000	0.000	0.000	0.000
37	A	269	GLU	-1	-0.922	-0.958	29.910	0.090	0.090	0.000	0.000	0.000	0.000
38	A	270	LEU	0	-0.042	-0.030	29.436	0.000	0.000	0.000	0.000	0.000	0.000
39	A	271	MET	0	-0.100	-0.048	33.722	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	272	GLN	0	-0.047	-0.004	36.782	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	273	GLU	-1	-0.909	-0.941	38.536	0.035	0.035	0.000	0.000	0.000	0.000
42	A	274	TRP	0	-0.031	-0.027	35.395	0.005	0.005	0.000	0.000	0.000	0.000
43	A	275	PRO	0	-0.008	0.007	37.374	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	276	GLN	0	0.003	-0.011	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	277	GLU	-1	-0.892	-0.956	39.677	0.058	0.058	0.000	0.000	0.000	0.000
46	A	278	ILE	0	-0.010	-0.007	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	279	GLU	-1	-0.877	-0.923	38.844	0.032	0.032	0.000	0.000	0.000	0.000
48	A	280	GLU	-1	-0.906	-0.962	41.788	0.039	0.039	0.000	0.000	0.000	0.000
49	A	281	ILE	0	-0.039	-0.022	37.440	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	282	LEU	0	0.000	-0.004	36.494	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	283	GLN	0	-0.100	-0.037	40.410	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	284	HIS	0	-0.058	-0.039	42.627	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	285	LEU	0	0.006	0.014	35.307	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	286	LYS	1	0.810	0.896	39.840	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	287	ILE	0	0.005	0.001	36.986	0.000	0.000	0.000	0.000	0.000	0.000
56	A	288	PRO	0	0.035	0.028	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	289	SER	0	-0.036	-0.028	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	290	GLU	-1	-0.951	-0.983	37.416	0.000	0.000	0.000	0.000	0.000	0.000
59	A	291	GLU	-1	-0.909	-0.954	34.957	0.006	0.006	0.000	0.000	0.000	0.000
60	A	292	LEU	0	-0.049	-0.021	35.102	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	293	ASP	-1	-0.937	-0.959	30.449	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	294	PHE	0	-0.014	0.008	30.153	0.001	0.001	0.000	0.000	0.000	0.000
63	A	295	ASN	0	-0.057	-0.056	26.921	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	296	LEU	0	0.044	0.011	29.852	0.004	0.004	0.000	0.000	0.000	0.000
65	A	297	SER	0	0.013	0.015	24.094	0.007	0.007	0.000	0.000	0.000	0.000
66	A	298	ASP	-1	-0.775	-0.879	25.226	0.007	0.007	0.000	0.000	0.000	0.000
67	A	299	PHE	0	0.044	0.040	27.259	0.008	0.008	0.000	0.000	0.000	0.000
68	A	300	CYS	0	-0.045	-0.025	27.537	0.003	0.003	0.000	0.000	0.000	0.000
69	A	301	LYS	1	0.813	0.892	22.311	0.006	0.006	0.000	0.000	0.000	0.000
70	A	302	LEU	0	0.008	0.015	26.324	0.009	0.009	0.000	0.000	0.000	0.000
71	A	303	ALA	0	0.009	-0.003	29.455	0.005	0.005	0.000	0.000	0.000	0.000
72	A	304	CYS	0	-0.081	-0.045	26.773	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	305	ALA	0	0.014	0.006	26.836	0.006	0.006	0.000	0.000	0.000	0.000
74	A	306	ILE	0	-0.046	-0.024	28.343	0.004	0.004	0.000	0.000	0.000	0.000
75	A	307	LEU	0	-0.028	-0.016	30.969	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	308	ASP	-1	-0.880	-0.929	28.595	0.086	0.086	0.000	0.000	0.000	0.000
77	A	309	ILE	0	-0.056	-0.009	26.173	0.006	0.006	0.000	0.000	0.000	0.000
78	A	310	PRO	0	-0.001	0.003	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	311	VAL	0	0.019	0.007	20.256	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	312	HIS	0	0.005	0.003	16.711	0.030	0.030	0.000	0.000	0.000	0.000
81	A	313	ASP	-1	-0.807	-0.895	12.463	0.216	0.216	0.000	0.000	0.000	0.000
82	A	314	GLN	0	-0.049	-0.033	10.342	-0.107	-0.107	0.000	0.000	0.000	0.000
83	A	315	PRO	0	0.031	0.012	14.497	0.020	0.020	0.000	0.000	0.000	0.000
84	A	316	ASN	0	-0.024	-0.009	12.608	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	317	GLU	-1	-0.811	-0.903	14.755	-0.281	-0.281	0.000	0.000	0.000	0.000
86	A	318	SER	0	-0.030	-0.034	17.924	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	319	ASN	0	-0.015	0.009	17.582	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	320	VAL	0	0.057	0.020	19.839	0.010	0.010	0.000	0.000	0.000	0.000
89	A	321	ILE	0	-0.017	-0.007	23.134	0.004	0.004	0.000	0.000	0.000	0.000
90	A	322	GLU	-1	-0.831	-0.886	20.066	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	323	SER	0	0.017	-0.019	23.473	0.003	0.003	0.000	0.000	0.000	0.000
92	A	324	LEU	0	0.014	-0.001	25.258	0.002	0.002	0.000	0.000	0.000	0.000
93	A	325	HIS	0	0.004	0.029	26.927	0.003	0.003	0.000	0.000	0.000	0.000
94	A	326	VAL	0	0.049	0.039	26.297	0.000	0.000	0.000	0.000	0.000	0.000
95	A	327	LEU	0	0.034	0.026	29.033	0.001	0.001	0.000	0.000	0.000	0.000
96	A	328	PHE	0	-0.029	-0.038	31.413	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	329	THR	0	-0.037	-0.028	31.232	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	330	LEU	0	0.040	0.030	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	331	TYR	0	-0.010	-0.004	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	332	SER	0	-0.031	-0.022	36.801	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	333	GLU	-1	-0.847	-0.933	36.777	0.017	0.017	0.000	0.000	0.000	0.000
102	A	334	PHE	0	0.041	0.026	37.453	0.000	0.000	0.000	0.000	0.000	0.000
103	A	335	LYS	1	0.813	0.895	41.030	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	336	SER	0	-0.068	-0.018	41.575	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	337	ASN	0	0.014	-0.008	41.809	0.000	0.000	0.000	0.000	0.000	0.000
106	A	338	GLN	0	-0.014	0.010	45.038	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	339	HIS	0	-0.085	-0.031	46.946	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	340	PHE	0	-0.036	-0.011	48.737	-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)