FMO DATABASE

FMODB ID: YYL92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-466932.795035
FMO2-HF: Nuclear repulsion	434650.838621
FMO2-HF: Total energy	-32281.956413
FMO2-MP2: Total energy	-32378.748812

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.
-3.766	0.661	2.407	-2.861	-3.973	-0.02

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 : -0.008 / q_NPA : -0.012

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	-0.012	-0.009	3.857	-1.107	0.622	-0.010	-0.730	-0.989	0.001
4	A	232	ASP	-1	-0.792	-0.869	5.986	0.194	0.194	0.000	0.000	0.000	0.000
5	A	233	LEU	0	0.027	0.000	8.776	0.245	0.245	0.000	0.000	0.000	0.000
6	A	234	ASN	0	-0.088	-0.056	10.905	0.123	0.123	0.000	0.000	0.000	0.000
7	A	235	GLN	0	-0.080	-0.048	8.348	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	236	LEU	0	-0.016	0.004	8.720	0.260	0.260	0.000	0.000	0.000	0.000
9	A	237	PRO	0	-0.031	0.001	8.595	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	238	VAL	0	0.014	-0.011	11.552	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	239	GLN	0	0.004	0.015	15.317	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	240	VAL	0	-0.012	-0.003	17.824	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	241	SER	0	-0.038	-0.026	20.496	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	242	PHE	0	0.003	-0.014	23.109	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	243	GLU	-1	-0.790	-0.858	27.309	0.128	0.128	0.000	0.000	0.000	0.000
16	A	244	VAL	0	0.020	-0.014	30.632	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	245	GLY	0	0.018	0.027	34.090	0.001	0.001	0.000	0.000	0.000	0.000
18	A	246	ARG	1	0.816	0.908	37.008	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	247	GLN	0	-0.007	-0.019	33.205	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	248	ILE	0	-0.030	-0.010	37.684	0.001	0.001	0.000	0.000	0.000	0.000
21	A	249	LEU	0	0.008	0.002	40.204	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	250	ASP	-1	-0.785	-0.871	42.800	0.064	0.064	0.000	0.000	0.000	0.000
23	A	251	TRP	0	0.025	0.009	41.225	0.003	0.003	0.000	0.000	0.000	0.000
24	A	252	HIS	0	-0.003	-0.006	45.588	0.000	0.000	0.000	0.000	0.000	0.000
25	A	253	THR	0	-0.015	-0.030	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	254	LEU	0	-0.022	-0.009	39.966	0.001	0.001	0.000	0.000	0.000	0.000
27	A	255	THR	0	-0.068	-0.033	43.248	0.002	0.002	0.000	0.000	0.000	0.000
28	A	256	SER	0	-0.067	-0.036	45.329	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	257	LEU	0	-0.057	-0.011	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	258	GLU	-1	-0.890	-0.936	43.392	0.058	0.058	0.000	0.000	0.000	0.000
31	A	259	PRO	0	-0.040	-0.037	41.248	0.000	0.000	0.000	0.000	0.000	0.000
32	A	260	GLY	0	0.024	0.019	43.023	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	261	SER	0	-0.032	-0.020	43.646	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	262	LEU	0	-0.045	-0.021	43.517	0.002	0.002	0.000	0.000	0.000	0.000
35	A	263	ILE	0	0.007	-0.005	40.250	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	264	ASP	-1	-0.803	-0.880	42.504	0.062	0.062	0.000	0.000	0.000	0.000
37	A	265	LEU	0	0.044	0.017	37.535	0.002	0.002	0.000	0.000	0.000	0.000
38	A	266	THR	0	-0.056	-0.045	40.711	0.004	0.004	0.000	0.000	0.000	0.000
39	A	267	THR	0	-0.029	-0.008	38.897	0.001	0.001	0.000	0.000	0.000	0.000
40	A	268	PRO	0	-0.029	-0.016	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	269	VAL	0	0.015	-0.002	40.655	0.003	0.003	0.000	0.000	0.000	0.000
42	A	270	ASP	-1	-0.827	-0.883	37.801	0.059	0.059	0.000	0.000	0.000	0.000
43	A	271	GLY	0	0.010	-0.013	36.767	0.005	0.005	0.000	0.000	0.000	0.000
44	A	272	GLU	-1	-0.890	-0.940	34.836	0.087	0.087	0.000	0.000	0.000	0.000
45	A	273	VAL	0	-0.012	-0.010	29.837	0.003	0.003	0.000	0.000	0.000	0.000
46	A	274	ARG	1	0.753	0.851	30.754	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	275	LEU	0	-0.022	-0.008	24.590	0.007	0.007	0.000	0.000	0.000	0.000
48	A	276	LEU	0	-0.002	0.001	25.073	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	277	ALA	0	0.026	-0.004	20.409	0.011	0.011	0.000	0.000	0.000	0.000
50	A	278	ASN	0	-0.041	-0.030	16.340	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	279	GLY	0	0.019	0.017	20.571	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	280	ARG	1	0.838	0.906	22.031	-0.263	-0.263	0.000	0.000	0.000	0.000
53	A	281	LEU	0	0.019	0.011	25.232	0.007	0.007	0.000	0.000	0.000	0.000
54	A	282	LEU	0	0.026	0.021	21.910	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	283	GLY	0	0.011	-0.008	26.044	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	284	HIS	0	0.046	0.045	28.720	0.001	0.001	0.000	0.000	0.000	0.000
57	A	285	GLY	0	0.050	0.014	31.302	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	286	ARG	1	0.795	0.897	32.408	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	287	LEU	0	0.002	0.011	32.112	0.002	0.002	0.000	0.000	0.000	0.000
60	A	288	VAL	0	-0.045	-0.032	32.360	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	289	GLU	-1	-0.866	-0.930	33.639	0.057	0.057	0.000	0.000	0.000	0.000
62	A	290	ILE	0	-0.037	-0.023	29.128	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	291	GLN	0	-0.014	-0.021	32.748	0.002	0.002	0.000	0.000	0.000	0.000
64	A	292	GLY	0	0.050	0.036	34.254	0.001	0.001	0.000	0.000	0.000	0.000
65	A	293	ARG	1	0.843	0.918	28.234	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	294	LEU	0	0.033	0.025	30.853	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	295	GLY	0	0.001	0.002	28.954	0.005	0.005	0.000	0.000	0.000	0.000
68	A	296	VAL	0	0.014	0.005	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	297	ARG	1	0.912	0.972	29.118	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	298	ILE	0	0.027	0.006	26.480	0.001	0.001	0.000	0.000	0.000	0.000
71	A	299	GLU	-1	-0.889	-0.931	30.264	0.053	0.053	0.000	0.000	0.000	0.000
72	A	300	ARG	1	0.869	0.923	31.975	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	301	LEU	0	0.006	0.005	26.401	0.007	0.007	0.000	0.000	0.000	0.000
74	A	302	THR	0	-0.048	-0.039	28.415	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	303	GLU	-1	-0.935	-0.956	27.391	0.100	0.100	0.000	0.000	0.000	0.000
76	A	304	VAL	0	0.005	-0.001	23.876	0.001	0.001	0.000	0.000	0.000	0.000
77	A	305	THR	0	0.008	0.009	22.646	0.006	0.006	0.000	0.000	0.000	0.000
78	A	306	ILE	0	0.020	0.018	18.303	0.007	0.007	0.000	0.000	0.000	0.000
79	A	307	SER	0	0.001	0.009	18.752	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	308	LEU	0	0.001	0.000	13.623	0.019	0.019	0.000	0.000	0.000	0.000
81	A	309	GLU	-1	-0.930	-0.958	12.164	0.594	0.594	0.000	0.000	0.000	0.000
82	A	310	VAL	0	0.021	-0.010	6.899	0.199	0.199	0.000	0.000	0.000	0.000
83	A	311	LEU	0	-0.021	0.004	3.853	-0.578	-0.378	0.000	-0.026	-0.174	0.000
84	A	312	PHE	0	0.012	0.004	4.789	0.013	0.072	-0.001	-0.002	-0.056	0.000
85	A	313	GLN	0	-0.004	0.002	2.461	-3.430	-0.991	2.418	-2.103	-2.754	-0.021

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