FMO DATABASE

FMODB ID: Z624N

Calculation Name: 1UE7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UE7

Chain ID: C

ChEMBL ID:

UniProt ID: P9WGD5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	103
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-698562.975614
FMO2-HF: Nuclear repulsion	659723.0558
FMO2-HF: Total energy	-38839.919814
FMO2-MP2: Total energy	-38955.428502

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(C:2:ALA)

Summations of interaction energy for fragment #1(C:2: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.
-5.402	-2.619	0.188	-1.336	-1.635	-0.005

Interaction energy analysis for fragmet #1(C:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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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	C	4	ASP	-1	-0.842	-0.930	2.823	-6.102	-3.403	0.189	-1.323	-1.565	-0.005
4	C	5	THR	0	-0.062	-0.049	4.478	0.527	0.611	-0.001	-0.013	-0.070	0.000
5	C	6	THR	0	0.009	0.019	7.196	0.135	0.135	0.000	0.000	0.000	0.000
6	C	7	ILE	0	-0.037	-0.023	9.422	0.005	0.005	0.000	0.000	0.000	0.000
7	C	8	THR	0	0.032	0.015	12.944	-0.002	-0.002	0.000	0.000	0.000	0.000
8	C	9	ILE	0	-0.056	-0.024	16.060	0.021	0.021	0.000	0.000	0.000	0.000
9	C	10	VAL	0	0.011	-0.006	19.426	0.006	0.006	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.009	0.002	22.952	0.006	0.006	0.000	0.000	0.000	0.000
11	C	12	ASN	0	-0.018	-0.009	26.061	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.022	0.036	26.513	-0.003	-0.003	0.000	0.000	0.000	0.000
13	C	14	THR	0	0.012	0.011	28.897	0.006	0.006	0.000	0.000	0.000	0.000
14	C	15	ALA	0	-0.011	-0.037	30.953	0.007	0.007	0.000	0.000	0.000	0.000
15	C	16	ASP	-1	-0.809	-0.919	31.389	-0.069	-0.069	0.000	0.000	0.000	0.000
16	C	17	PRO	0	-0.029	-0.013	28.440	0.002	0.002	0.000	0.000	0.000	0.000
17	C	18	GLU	-1	-0.949	-0.945	29.635	-0.036	-0.036	0.000	0.000	0.000	0.000
18	C	19	LEU	0	0.031	0.010	29.405	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	20	ARG	1	0.909	0.955	25.920	0.016	0.016	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.073	0.007	29.739	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	22	THR	0	-0.027	-0.019	30.242	0.004	0.004	0.000	0.000	0.000	0.000
22	C	23	PRO	0	0.017	-0.003	29.534	0.002	0.002	0.000	0.000	0.000	0.000
23	C	24	SER	0	0.043	0.017	26.364	0.010	0.010	0.000	0.000	0.000	0.000
24	C	25	GLY	0	-0.072	-0.012	28.639	0.001	0.001	0.000	0.000	0.000	0.000
25	C	26	ALA	0	-0.058	-0.033	25.800	-0.004	-0.004	0.000	0.000	0.000	0.000
26	C	27	ALA	0	0.040	0.059	27.090	0.000	0.000	0.000	0.000	0.000	0.000
27	C	28	VAL	0	-0.078	-0.055	24.070	-0.004	-0.004	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.057	0.044	25.908	0.001	0.001	0.000	0.000	0.000	0.000
29	C	30	ASN	0	-0.005	-0.010	24.256	0.000	0.000	0.000	0.000	0.000	0.000
30	C	31	PHE	0	0.111	0.036	22.796	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	32	THR	0	-0.045	-0.019	24.730	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	33	VAL	0	-0.001	0.018	23.168	0.006	0.006	0.000	0.000	0.000	0.000
33	C	34	ALA	0	0.001	-0.002	25.144	0.000	0.000	0.000	0.000	0.000	0.000
34	C	35	SER	0	-0.018	-0.005	23.531	-0.010	-0.010	0.000	0.000	0.000	0.000
35	C	36	THR	0	-0.060	-0.064	25.657	0.004	0.004	0.000	0.000	0.000	0.000
36	C	51	GLU	-1	-0.863	-0.910	27.834	-0.109	-0.109	0.000	0.000	0.000	0.000
37	C	52	ALA	0	-0.015	-0.012	28.282	0.004	0.004	0.000	0.000	0.000	0.000
38	C	53	LEU	0	-0.028	0.007	20.499	0.003	0.003	0.000	0.000	0.000	0.000
39	C	54	PHE	0	0.007	-0.013	24.823	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	55	LEU	0	0.010	0.017	18.433	0.007	0.007	0.000	0.000	0.000	0.000
41	C	56	ARG	1	0.937	0.957	22.180	0.083	0.083	0.000	0.000	0.000	0.000
42	C	57	CYS	0	-0.083	-0.039	20.462	-0.018	-0.018	0.000	0.000	0.000	0.000
43	C	58	ASN	0	-0.041	-0.021	19.995	0.031	0.031	0.000	0.000	0.000	0.000
44	C	59	ILE	0	0.030	0.017	19.857	-0.018	-0.018	0.000	0.000	0.000	0.000
45	C	60	TRP	0	0.022	-0.003	20.596	0.014	0.014	0.000	0.000	0.000	0.000
46	C	61	ARG	1	0.823	0.888	22.781	-0.022	-0.022	0.000	0.000	0.000	0.000
47	C	62	GLU	-1	-0.701	-0.834	24.745	-0.011	-0.011	0.000	0.000	0.000	0.000
48	C	63	ALA	0	0.022	0.026	22.668	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	64	ALA	0	-0.033	-0.015	24.618	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	65	GLU	-1	-0.958	-0.988	26.558	-0.023	-0.023	0.000	0.000	0.000	0.000
51	C	66	ASN	0	-0.045	-0.036	27.018	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	67	VAL	0	-0.036	-0.023	24.700	-0.007	-0.007	0.000	0.000	0.000	0.000
53	C	68	ALA	0	-0.049	-0.023	27.816	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	69	GLU	-1	-0.856	-0.919	31.249	-0.047	-0.047	0.000	0.000	0.000	0.000
55	C	70	SER	0	-0.067	-0.030	30.088	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	71	LEU	0	-0.074	-0.028	26.426	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	72	THR	0	0.036	0.017	31.139	0.005	0.005	0.000	0.000	0.000	0.000
58	C	73	ARG	1	0.878	0.960	32.392	0.058	0.058	0.000	0.000	0.000	0.000
59	C	74	GLY	0	-0.036	-0.026	32.415	0.002	0.002	0.000	0.000	0.000	0.000
60	C	75	ALA	0	-0.018	0.000	30.536	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	76	ARG	1	0.929	0.984	26.113	0.160	0.160	0.000	0.000	0.000	0.000
62	C	77	VAL	0	0.013	0.003	24.100	0.002	0.002	0.000	0.000	0.000	0.000
63	C	78	ILE	0	-0.049	-0.034	19.664	-0.007	-0.007	0.000	0.000	0.000	0.000
64	C	79	VAL	0	0.012	0.015	18.211	0.009	0.009	0.000	0.000	0.000	0.000
65	C	80	SER	0	0.057	0.027	13.683	-0.058	-0.058	0.000	0.000	0.000	0.000
66	C	81	GLY	0	0.037	0.030	13.491	0.053	0.053	0.000	0.000	0.000	0.000
67	C	82	ARG	1	0.855	0.905	9.051	0.166	0.166	0.000	0.000	0.000	0.000
68	C	83	LEU	0	0.013	0.026	11.273	0.103	0.103	0.000	0.000	0.000	0.000
69	C	84	LYS	1	0.870	0.901	12.332	-0.003	-0.003	0.000	0.000	0.000	0.000
70	C	85	GLN	0	0.021	0.084	14.848	-0.009	-0.009	0.000	0.000	0.000	0.000
71	C	86	ARG	1	0.992	1.170	11.718	0.179	0.179	0.000	0.000	0.000	0.000
72	C	87	SER	0	-0.010	-0.031	18.630	0.007	0.007	0.000	0.000	0.000	0.000
73	C	88	PHE	0	-0.184	-0.123	23.790	-0.003	-0.003	0.000	0.000	0.000	0.000
74	C	89	DGL	0	-0.726	-0.686	28.872	0.009	0.009	0.000	0.000	0.000	0.000
75	C	90	THR	-1	-0.022	-0.163	37.106	0.004	0.004	0.000	0.000	0.000	0.000
76	C	91	ARG	1	0.469	0.565	31.235	-0.025	-0.025	0.000	0.000	0.000	0.000
77	C	92	GLU	-1	-0.689	-0.750	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	93	GLY	0	-0.123	-0.075	31.604	-0.004	-0.004	0.000	0.000	0.000	0.000
79	C	94	GLU	-1	-0.767	-0.874	29.471	0.037	0.037	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.856	0.922	26.088	0.009	0.009	0.000	0.000	0.000	0.000
81	C	96	ARG	1	1.044	1.015	17.452	-0.070	-0.070	0.000	0.000	0.000	0.000
82	C	97	THR	0	-0.096	-0.039	21.159	0.008	0.008	0.000	0.000	0.000	0.000
83	C	98	VAL	0	0.001	0.024	21.580	-0.011	-0.011	0.000	0.000	0.000	0.000
84	C	99	ILE	0	-0.016	-0.102	16.764	0.004	0.004	0.000	0.000	0.000	0.000
85	C	100	GLU	-1	-0.868	-0.961	17.955	-0.059	-0.059	0.000	0.000	0.000	0.000
86	C	101	VAL	0	0.022	-0.017	15.526	-0.019	-0.019	0.000	0.000	0.000	0.000
87	C	102	GLU	-1	-0.861	-0.922	14.433	0.005	0.005	0.000	0.000	0.000	0.000
88	C	103	VAL	0	-0.035	-0.036	15.459	-0.035	-0.035	0.000	0.000	0.000	0.000
89	C	104	ASP	-1	-0.810	-0.877	12.970	-0.305	-0.305	0.000	0.000	0.000	0.000
90	C	105	GLU	-1	-0.918	-0.947	16.434	-0.206	-0.206	0.000	0.000	0.000	0.000
91	C	106	ILE	0	-0.027	-0.026	18.575	-0.016	-0.016	0.000	0.000	0.000	0.000
92	C	107	GLY	0	0.055	0.024	21.777	0.009	0.009	0.000	0.000	0.000	0.000
93	C	108	PRO	0	0.013	-0.001	24.694	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	109	SER	0	-0.014	-0.011	25.961	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	110	LEU	0	-0.012	-0.007	27.424	0.008	0.008	0.000	0.000	0.000	0.000
96	C	111	ARG	1	0.890	0.958	27.319	0.167	0.167	0.000	0.000	0.000	0.000
97	C	112	TYR	0	-0.024	-0.031	30.137	0.002	0.002	0.000	0.000	0.000	0.000
98	C	113	ALA	0	0.033	0.021	32.544	0.007	0.007	0.000	0.000	0.000	0.000
99	C	114	THR	0	0.010	0.017	33.090	-0.006	-0.006	0.000	0.000	0.000	0.000
100	C	115	ALA	0	0.037	0.001	31.776	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	116	LYS	1	0.939	0.982	33.725	0.064	0.064	0.000	0.000	0.000	0.000
102	C	117	VAL	0	0.035	0.010	29.398	0.001	0.001	0.000	0.000	0.000	0.000
103	C	118	ASN	0	0.013	0.019	31.160	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ALA)