FMO DATABASE

FMODB ID: R9178

Calculation Name: 1UE7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UE7

Chain ID: B

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	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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-641674.400673
FMO2-HF: Nuclear repulsion	605099.407057
FMO2-HF: Total energy	-36574.993616
FMO2-MP2: Total energy	-36683.267908

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(B:3:GLY)

Summations of interaction energy for fragment #1(B:3:GLY)

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.
3.29	4.789	-0.011	-0.741	-0.746	0

Interaction energy analysis for fragmet #1(B:3:GLY)

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 : -0.012

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

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].
3	B	5	THR	0	-0.060	-0.032	3.637	1.629	3.128	-0.011	-0.741	-0.746
4	B	6	THR	0	0.042	0.018	5.433	-0.095	-0.095	0.000	0.000	0.000
5	B	7	ILE	0	-0.013	-0.003	8.518	0.245	0.245	0.000	0.000	0.000
6	B	8	THR	0	-0.012	-0.021	12.191	-0.034	-0.034	0.000	0.000	0.000
7	B	9	ILE	0	-0.021	-0.005	15.536	0.048	0.048	0.000	0.000	0.000
8	B	10	VAL	0	0.015	0.008	18.767	-0.011	-0.011	0.000	0.000	0.000
9	B	11	GLY	0	-0.010	-0.011	22.221	0.016	0.016	0.000	0.000	0.000
10	B	12	ASN	0	-0.025	-0.022	24.794	-0.002	-0.002	0.000	0.000	0.000
11	B	13	LEU	0	0.007	0.033	25.206	-0.007	-0.007	0.000	0.000	0.000
12	B	14	THR	0	0.027	0.010	27.562	0.008	0.008	0.000	0.000	0.000
13	B	15	ALA	0	-0.031	-0.029	29.237	0.009	0.009	0.000	0.000	0.000
14	B	16	ASP	-1	-0.802	-0.901	30.379	-0.103	-0.103	0.000	0.000	0.000
15	B	17	PRO	0	-0.053	-0.002	27.442	-0.008	-0.008	0.000	0.000	0.000
16	B	18	GLU	-1	-0.856	-0.928	28.278	-0.162	-0.162	0.000	0.000	0.000
17	B	19	LEU	0	0.000	-0.006	27.758	-0.021	-0.021	0.000	0.000	0.000
18	B	20	ARG	1	0.873	0.946	27.973	0.215	0.215	0.000	0.000	0.000
19	B	21	PHE	0	0.064	0.017	28.171	-0.014	-0.014	0.000	0.000	0.000
20	B	22	THR	0	-0.028	-0.055	24.675	0.004	0.004	0.000	0.000	0.000
21	B	23	PRO	0	0.055	0.031	27.710	0.006	0.006	0.000	0.000	0.000
22	B	24	SER	0	-0.014	0.024	24.445	0.013	0.013	0.000	0.000	0.000
23	B	25	GLY	0	-0.015	-0.005	27.384	0.000	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.048	-0.021	23.926	0.004	0.004	0.000	0.000	0.000
25	B	27	ALA	0	0.057	0.049	25.978	0.004	0.004	0.000	0.000	0.000
26	B	28	VAL	0	-0.030	-0.040	22.074	-0.032	-0.032	0.000	0.000	0.000
27	B	29	ALA	0	0.003	0.015	23.817	0.024	0.024	0.000	0.000	0.000
28	B	30	ASN	0	-0.024	-0.011	23.104	-0.018	-0.018	0.000	0.000	0.000
29	B	31	PHE	0	0.051	0.005	21.408	0.028	0.028	0.000	0.000	0.000
30	B	32	THR	0	-0.006	-0.001	23.316	-0.020	-0.020	0.000	0.000	0.000
31	B	33	VAL	0	-0.017	-0.001	21.554	0.020	0.020	0.000	0.000	0.000
32	B	34	ALA	0	0.028	0.012	23.189	-0.001	-0.001	0.000	0.000	0.000
33	B	35	SER	0	-0.009	-0.010	22.832	0.007	0.007	0.000	0.000	0.000
34	B	36	THR	0	0.008	0.012	24.788	0.003	0.003	0.000	0.000	0.000
35	B	51	GLU	-1	-0.960	-0.982	27.549	0.006	0.006	0.000	0.000	0.000
36	B	52	ALA	0	-0.002	-0.001	27.150	-0.003	-0.003	0.000	0.000	0.000
37	B	53	LEU	0	-0.014	0.001	19.697	-0.004	-0.004	0.000	0.000	0.000
38	B	54	PHE	0	-0.028	-0.029	23.691	-0.007	-0.007	0.000	0.000	0.000
39	B	55	LEU	0	0.046	0.024	17.033	-0.012	-0.012	0.000	0.000	0.000
40	B	56	ARG	1	0.877	0.948	20.667	0.216	0.216	0.000	0.000	0.000
41	B	57	CYS	0	-0.045	-0.012	18.925	-0.036	-0.036	0.000	0.000	0.000
42	B	58	ASN	0	0.002	0.007	17.287	0.072	0.072	0.000	0.000	0.000
43	B	59	ILE	0	0.039	0.035	18.539	-0.034	-0.034	0.000	0.000	0.000
44	B	60	TRP	0	0.050	0.016	17.731	0.025	0.025	0.000	0.000	0.000
45	B	61	ARG	1	0.936	0.962	19.728	0.416	0.416	0.000	0.000	0.000
46	B	62	GLU	-1	-0.735	-0.846	23.322	-0.200	-0.200	0.000	0.000	0.000
47	B	63	ALA	0	0.054	0.031	21.987	0.017	0.017	0.000	0.000	0.000
48	B	64	ALA	0	-0.019	-0.014	23.936	0.016	0.016	0.000	0.000	0.000
49	B	65	GLU	-1	-0.918	-0.970	25.133	-0.168	-0.168	0.000	0.000	0.000
50	B	66	ASN	0	-0.007	-0.012	26.580	-0.001	-0.001	0.000	0.000	0.000
51	B	67	VAL	0	0.008	0.024	24.002	0.015	0.015	0.000	0.000	0.000
52	B	68	ALA	0	0.016	-0.025	27.332	0.014	0.014	0.000	0.000	0.000
53	B	69	GLU	-1	-1.023	-0.997	30.173	-0.112	-0.112	0.000	0.000	0.000
54	B	70	SER	0	-0.064	-0.044	30.476	0.011	0.011	0.000	0.000	0.000
55	B	71	LEU	0	-0.081	-0.025	26.253	0.007	0.007	0.000	0.000	0.000
56	B	72	THR	0	0.001	-0.014	30.544	0.000	0.000	0.000	0.000	0.000
57	B	73	ARG	1	0.953	0.960	31.338	0.095	0.095	0.000	0.000	0.000
58	B	74	GLY	0	-0.052	-0.014	31.233	0.005	0.005	0.000	0.000	0.000
59	B	75	ALA	0	0.024	0.041	29.749	0.008	0.008	0.000	0.000	0.000
60	B	76	ARG	1	0.856	0.930	25.960	0.040	0.040	0.000	0.000	0.000
61	B	77	VAL	0	0.032	0.014	23.624	-0.002	-0.002	0.000	0.000	0.000
62	B	78	ILE	0	-0.029	-0.015	19.876	0.012	0.012	0.000	0.000	0.000
63	B	79	VAL	0	0.003	-0.007	17.481	-0.013	-0.013	0.000	0.000	0.000
64	B	80	SER	0	0.020	0.033	14.008	0.015	0.015	0.000	0.000	0.000
65	B	81	GLY	0	0.060	0.014	13.135	-0.009	-0.009	0.000	0.000	0.000
66	B	82	ARG	1	0.887	0.936	7.971	1.251	1.251	0.000	0.000	0.000
67	B	83	LEU	0	0.032	0.039	9.913	0.113	0.113	0.000	0.000	0.000
68	B	84	LYS	1	0.881	0.946	9.982	0.778	0.778	0.000	0.000	0.000
69	B	85	GLN	0	0.019	-0.014	11.963	0.180	0.180	0.000	0.000	0.000
70	B	86	ARG	1	0.955	0.974	11.814	0.627	0.627	0.000	0.000	0.000
71	B	87	SER	0	0.031	0.038	16.590	0.031	0.031	0.000	0.000	0.000
72	B	97	THR	0	-0.044	-0.018	17.528	-0.023	-0.023	0.000	0.000	0.000
73	B	98	VAL	0	0.033	0.000	18.354	0.032	0.032	0.000	0.000	0.000
74	B	99	ILE	0	-0.013	0.002	12.756	-0.052	-0.052	0.000	0.000	0.000
75	B	100	GLU	-1	-0.957	-0.964	15.377	-0.305	-0.305	0.000	0.000	0.000
76	B	101	VAL	0	-0.010	-0.033	14.394	-0.078	-0.078	0.000	0.000	0.000
77	B	102	GLU	-1	-0.920	-0.970	12.519	-0.714	-0.714	0.000	0.000	0.000
78	B	103	VAL	0	-0.033	-0.036	13.863	-0.061	-0.061	0.000	0.000	0.000
79	B	104	ASP	-1	-0.862	-0.891	12.119	-0.839	-0.839	0.000	0.000	0.000
80	B	105	GLU	-1	-0.946	-0.975	15.676	-0.231	-0.231	0.000	0.000	0.000
81	B	106	ILE	0	-0.023	-0.025	18.337	0.002	0.002	0.000	0.000	0.000
82	B	107	GLY	0	0.013	0.013	21.216	0.006	0.006	0.000	0.000	0.000
83	B	108	PRO	0	0.027	0.003	24.531	0.004	0.004	0.000	0.000	0.000
84	B	109	SER	0	-0.049	-0.014	26.112	0.008	0.008	0.000	0.000	0.000
85	B	110	LEU	0	-0.016	-0.011	27.285	0.003	0.003	0.000	0.000	0.000
86	B	111	ARG	1	0.948	0.982	27.444	0.001	0.001	0.000	0.000	0.000
87	B	112	TYR	0	-0.024	-0.030	30.602	0.005	0.005	0.000	0.000	0.000
88	B	113	ALA	0	0.028	0.013	32.993	-0.002	-0.002	0.000	0.000	0.000
89	B	114	THR	0	0.000	0.013	33.200	0.000	0.000	0.000	0.000	0.000
90	B	115	ALA	0	0.069	0.017	32.100	-0.003	-0.003	0.000	0.000	0.000
91	B	116	LYS	1	0.916	0.970	33.128	0.062	0.062	0.000	0.000	0.000
92	B	117	VAL	0	0.013	-0.025	29.832	-0.003	-0.003	0.000	0.000	0.000
93	B	118	ASN	0	-0.044	-0.013	30.804	-0.002	-0.002	0.000	0.000	0.000
94	B	119	LYS	1	0.965	0.972	28.283	0.170	0.170	0.000	0.000	0.000
95	B	120	ALA	0	0.015	0.025	29.165	0.006	0.006	0.000	0.000	0.000
96	B	121	SER	0	0.015	0.014	29.588	0.000	0.000	0.000	0.000	0.000
97	B	122	ARG	1	0.846	0.907	23.516	0.187	0.187	0.000	0.000	0.000
98	B	123	SER	0	0.038	0.031	24.349	-0.007	-0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLY)