FMO DATABASE

FMODB ID: 4376N

Calculation Name: 3UEP-A-Xray372

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: 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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-466529.96706
FMO2-HF: Nuclear repulsion	434248.572953
FMO2-HF: Total energy	-32281.394108
FMO2-MP2: Total energy	-32378.144616

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:229:PRO)

Summations of interaction energy for fragment #1(A:229:PRO)

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.
-5.178	-0.801	1.485	-2.291	-3.57	-0.016

Interaction energy analysis for fragmet #1(A:229:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.020

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	231	THR	0	-0.016	-0.009	3.817	-2.082	-0.183	-0.026	-0.848	-1.025	0.002
4	A	232	ASP	-1	-0.778	-0.882	6.347	0.272	0.272	0.000	0.000	0.000	0.000
5	A	233	LEU	0	0.022	-0.009	8.942	0.242	0.242	0.000	0.000	0.000	0.000
6	A	234	ASN	0	-0.064	-0.028	10.622	0.096	0.096	0.000	0.000	0.000	0.000
7	A	235	GLN	0	-0.087	-0.047	8.739	0.174	0.174	0.000	0.000	0.000	0.000
8	A	236	LEU	0	-0.063	-0.016	8.442	0.291	0.291	0.000	0.000	0.000	0.000
9	A	237	PRO	0	-0.004	0.009	8.886	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	238	VAL	0	0.010	-0.007	11.985	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	239	GLN	0	-0.019	-0.004	15.591	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	240	VAL	0	-0.009	-0.002	17.734	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	241	SER	0	-0.008	0.009	21.040	0.005	0.005	0.000	0.000	0.000	0.000
14	A	242	PHE	0	0.007	-0.014	23.637	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	243	GLU	-1	-0.908	-0.950	27.649	0.123	0.123	0.000	0.000	0.000	0.000
16	A	244	VAL	0	0.040	0.009	30.807	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	245	GLY	0	0.026	0.019	34.476	0.000	0.000	0.000	0.000	0.000	0.000
18	A	246	ARG	1	0.839	0.925	36.965	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	247	GLN	0	0.033	-0.002	34.024	0.000	0.000	0.000	0.000	0.000	0.000
20	A	248	ILE	0	-0.029	-0.013	37.743	0.000	0.000	0.000	0.000	0.000	0.000
21	A	249	LEU	0	-0.008	0.000	40.220	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	250	ASP	-1	-0.845	-0.899	42.226	0.049	0.049	0.000	0.000	0.000	0.000
23	A	251	TRP	0	0.053	0.006	40.553	0.002	0.002	0.000	0.000	0.000	0.000
24	A	252	HIS	0	0.018	0.007	44.841	0.001	0.001	0.000	0.000	0.000	0.000
25	A	253	THR	0	-0.001	-0.017	44.199	0.000	0.000	0.000	0.000	0.000	0.000
26	A	254	LEU	0	-0.029	-0.015	39.074	0.001	0.001	0.000	0.000	0.000	0.000
27	A	255	THR	0	-0.062	-0.033	42.758	0.001	0.001	0.000	0.000	0.000	0.000
28	A	256	SER	0	-0.077	-0.034	44.782	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	257	LEU	0	-0.047	-0.005	40.519	0.000	0.000	0.000	0.000	0.000	0.000
30	A	258	GLU	-1	-0.919	-0.956	43.249	0.048	0.048	0.000	0.000	0.000	0.000
31	A	259	PRO	0	-0.026	-0.027	41.492	0.002	0.002	0.000	0.000	0.000	0.000
32	A	260	GLY	0	0.014	0.011	43.090	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	261	SER	0	-0.014	-0.006	43.572	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	262	LEU	0	-0.030	-0.010	43.527	0.003	0.003	0.000	0.000	0.000	0.000
35	A	263	ILE	0	0.001	-0.007	40.007	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	264	ASP	-1	-0.890	-0.935	42.735	0.058	0.058	0.000	0.000	0.000	0.000
37	A	265	LEU	0	0.005	-0.007	37.508	0.000	0.000	0.000	0.000	0.000	0.000
38	A	266	THR	0	-0.012	-0.001	40.979	0.002	0.002	0.000	0.000	0.000	0.000
39	A	267	THR	0	0.009	-0.002	39.468	0.001	0.001	0.000	0.000	0.000	0.000
40	A	268	PRO	0	-0.019	-0.001	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	269	VAL	0	0.007	-0.007	41.282	0.003	0.003	0.000	0.000	0.000	0.000
42	A	270	ASP	-1	-0.872	-0.925	38.731	0.068	0.068	0.000	0.000	0.000	0.000
43	A	271	GLY	0	-0.008	-0.023	37.934	0.004	0.004	0.000	0.000	0.000	0.000
44	A	272	GLU	-1	-0.917	-0.963	35.346	0.084	0.084	0.000	0.000	0.000	0.000
45	A	273	VAL	0	-0.010	-0.003	30.292	0.003	0.003	0.000	0.000	0.000	0.000
46	A	274	ARG	1	0.861	0.936	30.772	-0.099	-0.099	0.000	0.000	0.000	0.000
47	A	275	LEU	0	-0.010	-0.012	25.184	0.007	0.007	0.000	0.000	0.000	0.000
48	A	276	LEU	0	0.012	0.020	25.260	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	277	ALA	0	0.034	0.013	20.570	0.019	0.019	0.000	0.000	0.000	0.000
50	A	278	ASN	0	-0.026	-0.033	16.676	0.004	0.004	0.000	0.000	0.000	0.000
51	A	279	GLY	0	0.016	0.008	20.620	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	280	ARG	1	0.902	0.965	22.002	-0.164	-0.164	0.000	0.000	0.000	0.000
53	A	281	LEU	0	-0.021	-0.007	25.421	0.010	0.010	0.000	0.000	0.000	0.000
54	A	282	LEU	0	0.007	-0.001	22.992	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	283	GLY	0	0.025	0.007	26.604	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	284	HIS	0	-0.004	0.010	29.469	0.003	0.003	0.000	0.000	0.000	0.000
57	A	285	GLY	0	0.026	0.005	31.928	0.000	0.000	0.000	0.000	0.000	0.000
58	A	286	ARG	1	0.948	1.004	32.862	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	287	LEU	0	0.023	0.017	32.797	0.006	0.006	0.000	0.000	0.000	0.000
60	A	288	VAL	0	-0.069	-0.038	33.127	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	289	GLU	-1	-0.887	-0.949	34.167	0.078	0.078	0.000	0.000	0.000	0.000
62	A	290	ILE	0	-0.040	-0.013	29.940	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	291	GLN	0	-0.039	-0.037	33.447	0.004	0.004	0.000	0.000	0.000	0.000
64	A	292	GLY	0	0.049	0.035	34.833	0.002	0.002	0.000	0.000	0.000	0.000
65	A	293	ARG	1	0.914	0.958	27.448	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	294	LEU	0	0.033	0.022	30.893	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	295	GLY	0	-0.008	-0.004	29.512	0.010	0.010	0.000	0.000	0.000	0.000
68	A	296	VAL	0	0.032	0.015	28.643	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	297	ARG	1	0.868	0.941	29.716	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	298	ILE	0	0.038	0.013	27.236	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	299	GLU	-1	-0.955	-0.975	31.067	0.070	0.070	0.000	0.000	0.000	0.000
72	A	300	ARG	1	0.911	0.952	32.396	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	301	LEU	0	-0.019	-0.003	26.618	0.007	0.007	0.000	0.000	0.000	0.000
74	A	302	THR	0	0.005	-0.015	28.994	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	303	GLU	-1	-0.955	-0.963	27.816	0.080	0.080	0.000	0.000	0.000	0.000
76	A	304	VAL	0	-0.004	-0.013	24.015	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	305	THR	0	-0.005	0.005	22.330	0.002	0.002	0.000	0.000	0.000	0.000
78	A	306	ILE	0	0.006	0.001	17.850	0.001	0.001	0.000	0.000	0.000	0.000
79	A	307	SER	0	-0.034	-0.016	18.143	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	308	LEU	0	-0.003	-0.005	13.098	0.027	0.027	0.000	0.000	0.000	0.000
81	A	309	GLU	-1	-0.919	-0.960	11.240	0.247	0.247	0.000	0.000	0.000	0.000
82	A	310	VAL	0	-0.009	-0.010	6.264	0.206	0.206	0.000	0.000	0.000	0.000
83	A	311	LEU	0	-0.016	0.003	4.519	-0.289	-0.154	-0.001	-0.009	-0.125	0.000
84	A	312	PHE	0	0.008	0.005	4.812	-0.391	-0.325	-0.001	-0.002	-0.063	0.000
85	A	313	GLN	0	-0.001	-0.002	2.535	-3.697	-1.420	1.513	-1.432	-2.357	-0.018

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Interactive mode: IFIE and PIEDA for fragment #1(A:229:PRO)