FMO DATABASE

FMODB ID: R5NJ8

Calculation Name: 3UEP-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UEP

Chain ID: A

ChEMBL ID:

UniProt ID: P40296

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	86
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-469498.052691
FMO2-HF: Nuclear repulsion	437065.549274
FMO2-HF: Total energy	-32432.503417
FMO2-MP2: Total energy	-32529.683634

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:228:ACE )

Summations of interaction energy for fragment #1(A:228: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.
0.616	1.575	0.004	-0.385	-0.578	0

Interaction energy analysis for fragmet #1(A:228:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.007

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

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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	230	LEU	0	0.004	0.004	3.863	1.241	2.143	0.004	-0.376	-0.530
4	A	231	THR	0	0.007	0.003	5.521	0.438	0.495	0.000	-0.009	-0.048
5	A	232	ASP	-1	-0.789	-0.889	8.669	-0.137	-0.137	0.000	0.000	0.000
6	A	233	LEU	0	0.028	-0.007	9.727	-0.018	-0.018	0.000	0.000	0.000
7	A	234	ASN	0	-0.073	-0.032	11.270	0.086	0.086	0.000	0.000	0.000
8	A	235	GLN	0	-0.093	-0.050	8.546	0.116	0.116	0.000	0.000	0.000
9	A	236	LEU	0	-0.060	-0.013	7.446	0.041	0.041	0.000	0.000	0.000
10	A	237	PRO	0	-0.004	0.009	6.699	0.102	0.102	0.000	0.000	0.000
11	A	238	VAL	0	0.008	-0.008	9.667	-0.052	-0.052	0.000	0.000	0.000
12	A	239	GLN	0	-0.018	-0.005	13.189	0.035	0.035	0.000	0.000	0.000
13	A	240	VAL	0	-0.009	-0.001	15.024	-0.026	-0.026	0.000	0.000	0.000
14	A	241	SER	0	-0.009	0.009	18.372	0.016	0.016	0.000	0.000	0.000
15	A	242	PHE	0	0.005	-0.015	20.959	-0.013	-0.013	0.000	0.000	0.000
16	A	243	GLU	-1	-0.909	-0.951	24.874	0.044	0.044	0.000	0.000	0.000
17	A	244	VAL	0	0.041	0.010	28.011	-0.005	-0.005	0.000	0.000	0.000
18	A	245	GLY	0	0.022	0.016	31.674	0.001	0.001	0.000	0.000	0.000
19	A	246	ARG	1	0.839	0.925	34.213	-0.026	-0.026	0.000	0.000	0.000
20	A	247	GLN	0	0.036	0.000	31.409	0.000	0.000	0.000	0.000	0.000
21	A	248	ILE	0	-0.029	-0.012	35.041	-0.001	-0.001	0.000	0.000	0.000
22	A	249	LEU	0	-0.008	-0.001	37.380	0.000	0.000	0.000	0.000	0.000
23	A	250	ASP	-1	-0.846	-0.900	39.520	0.019	0.019	0.000	0.000	0.000
24	A	251	TRP	0	0.054	0.007	37.909	0.002	0.002	0.000	0.000	0.000
25	A	252	HIS	0	0.018	0.007	42.148	0.002	0.002	0.000	0.000	0.000
26	A	253	THR	0	-0.002	-0.017	41.341	0.001	0.001	0.000	0.000	0.000
27	A	254	LEU	0	-0.026	-0.014	36.274	0.002	0.002	0.000	0.000	0.000
28	A	255	THR	0	-0.062	-0.033	39.935	0.002	0.002	0.000	0.000	0.000
29	A	256	SER	0	-0.081	-0.036	42.002	0.000	0.000	0.000	0.000	0.000
30	A	257	LEU	0	-0.043	-0.003	37.612	0.001	0.001	0.000	0.000	0.000
31	A	258	GLU	-1	-0.919	-0.957	40.351	0.035	0.035	0.000	0.000	0.000
32	A	259	PRO	0	-0.025	-0.026	38.587	0.001	0.001	0.000	0.000	0.000
33	A	260	GLY	0	0.014	0.011	40.150	-0.002	-0.002	0.000	0.000	0.000
34	A	261	SER	0	-0.016	-0.006	40.619	-0.003	-0.003	0.000	0.000	0.000
35	A	262	LEU	0	-0.030	-0.011	40.551	0.002	0.002	0.000	0.000	0.000
36	A	263	ILE	0	0.002	-0.007	37.072	-0.002	-0.002	0.000	0.000	0.000
37	A	264	ASP	-1	-0.892	-0.936	39.795	0.026	0.026	0.000	0.000	0.000
38	A	265	LEU	0	0.006	-0.006	34.625	-0.001	-0.001	0.000	0.000	0.000
39	A	266	THR	0	-0.013	0.000	38.169	-0.001	-0.001	0.000	0.000	0.000
40	A	267	THR	0	0.010	-0.002	36.751	-0.001	-0.001	0.000	0.000	0.000
41	A	268	PRO	0	-0.020	-0.002	39.307	0.001	0.001	0.000	0.000	0.000
42	A	269	VAL	0	0.007	-0.007	38.525	0.001	0.001	0.000	0.000	0.000
43	A	270	ASP	-1	-0.872	-0.924	36.184	0.026	0.026	0.000	0.000	0.000
44	A	271	GLY	0	-0.009	-0.023	35.283	0.002	0.002	0.000	0.000	0.000
45	A	272	GLU	-1	-0.918	-0.963	32.777	0.015	0.015	0.000	0.000	0.000
46	A	273	VAL	0	-0.009	-0.002	27.683	0.004	0.004	0.000	0.000	0.000
47	A	274	ARG	1	0.863	0.936	28.232	-0.030	-0.030	0.000	0.000	0.000
48	A	275	LEU	0	-0.009	-0.012	22.918	0.007	0.007	0.000	0.000	0.000
49	A	276	LEU	0	0.011	0.019	22.631	-0.011	-0.011	0.000	0.000	0.000
50	A	277	ALA	0	0.035	0.014	18.339	0.011	0.011	0.000	0.000	0.000
51	A	278	ASN	0	-0.025	-0.032	14.495	0.012	0.012	0.000	0.000	0.000
52	A	279	GLY	0	0.011	0.007	18.185	-0.007	-0.007	0.000	0.000	0.000
53	A	280	ARG	1	0.905	0.965	20.271	0.042	0.042	0.000	0.000	0.000
54	A	281	LEU	0	-0.019	-0.007	23.118	0.003	0.003	0.000	0.000	0.000
55	A	282	LEU	0	0.007	0.000	20.767	-0.007	-0.007	0.000	0.000	0.000
56	A	283	GLY	0	0.021	0.006	24.432	-0.005	-0.005	0.000	0.000	0.000
57	A	284	HIS	0	-0.002	0.010	27.308	0.007	0.007	0.000	0.000	0.000
58	A	285	GLY	0	0.027	0.006	29.629	-0.002	-0.002	0.000	0.000	0.000
59	A	286	ARG	1	0.946	1.002	30.569	-0.022	-0.022	0.000	0.000	0.000
60	A	287	LEU	0	0.020	0.016	30.142	0.003	0.003	0.000	0.000	0.000
61	A	288	VAL	0	-0.067	-0.038	31.097	-0.004	-0.004	0.000	0.000	0.000
62	A	289	GLU	-1	-0.889	-0.949	32.038	0.049	0.049	0.000	0.000	0.000
63	A	290	ILE	0	-0.040	-0.014	28.324	-0.003	-0.003	0.000	0.000	0.000
64	A	291	GLN	0	-0.039	-0.037	31.799	0.003	0.003	0.000	0.000	0.000
65	A	292	GLY	0	0.048	0.035	33.201	0.004	0.004	0.000	0.000	0.000
66	A	293	ARG	1	0.915	0.959	25.976	-0.077	-0.077	0.000	0.000	0.000
67	A	294	LEU	0	0.032	0.022	28.521	-0.005	-0.005	0.000	0.000	0.000
68	A	295	GLY	0	-0.006	-0.003	27.400	0.007	0.007	0.000	0.000	0.000
69	A	296	VAL	0	0.031	0.014	26.301	-0.004	-0.004	0.000	0.000	0.000
70	A	297	ARG	1	0.870	0.942	27.685	-0.027	-0.027	0.000	0.000	0.000
71	A	298	ILE	0	0.033	0.011	25.151	-0.001	-0.001	0.000	0.000	0.000
72	A	299	GLU	-1	-0.953	-0.974	29.089	0.012	0.012	0.000	0.000	0.000
73	A	300	ARG	1	0.911	0.951	30.434	-0.003	-0.003	0.000	0.000	0.000
74	A	301	LEU	0	-0.018	-0.002	24.851	0.003	0.003	0.000	0.000	0.000
75	A	302	THR	0	0.002	-0.018	27.101	0.000	0.000	0.000	0.000	0.000
76	A	303	GLU	-1	-0.954	-0.962	26.078	-0.053	-0.053	0.000	0.000	0.000
77	A	304	VAL	0	-0.005	-0.013	22.181	0.004	0.004	0.000	0.000	0.000
78	A	305	THR	0	-0.002	0.006	21.163	-0.010	-0.010	0.000	0.000	0.000
79	A	306	ILE	0	0.002	-0.001	16.061	0.011	0.011	0.000	0.000	0.000
80	A	307	SER	0	-0.035	-0.017	16.655	-0.012	-0.012	0.000	0.000	0.000
81	A	308	LEU	0	-0.006	-0.006	11.830	0.025	0.025	0.000	0.000	0.000
82	A	309	GLU	-1	-0.924	-0.964	10.163	-0.164	-0.164	0.000	0.000	0.000
83	A	310	VAL	0	-0.015	-0.015	7.343	-0.058	-0.058	0.000	0.000	0.000
84	A	311	LEU	0	-0.026	-0.005	5.443	0.236	0.236	0.000	0.000	0.000
85	A	312	PHE	0	-0.027	-0.013	7.565	-0.327	-0.327	0.000	0.000	0.000
86	A	313	GLN	-1	-0.932	-0.964	5.621	-0.965	-0.965	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:228:ACE )