FMO DATABASE

FMODB ID: 9G122

Calculation Name: 3UEB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UEB

Chain ID: A

ChEMBL ID:

UniProt ID: B6YTZ3

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779619.125671
FMO2-HF: Nuclear repulsion	738679.855195
FMO2-HF: Total energy	-40939.270476
FMO2-MP2: Total energy	-41060.85407

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-2.493	-0.397	0.086	-0.947	-1.236	-0.002

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.010

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	SER	0	-0.016	-0.014	2.986	0.023	1.420	0.054	-0.614	-0.837	0.000
4	A	7	GLY	0	0.039	0.040	3.401	-1.615	-0.916	0.032	-0.333	-0.399	-0.002
5	A	8	LYS	1	0.820	0.893	6.098	0.138	0.138	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.811	0.903	9.530	0.245	0.245	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.017	-0.007	12.732	0.021	0.021	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.029	-0.006	16.385	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.039	-0.022	19.436	0.006	0.006	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.017	-0.001	22.953	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.012	0.016	26.008	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.026	-0.019	28.778	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.026	-0.001	32.304	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-1.001	-1.000	35.773	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.017	0.017	32.771	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.019	-0.050	36.752	0.003	0.003	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.891	-0.979	35.369	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.918	-0.931	34.763	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.072	0.038	34.479	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.030	-0.004	31.149	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.047	-0.012	29.957	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.881	-0.930	29.744	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.006	-0.018	27.812	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.012	-0.002	25.943	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.910	-0.981	25.036	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.012	0.020	25.525	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.006	0.004	22.694	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.052	-0.043	20.993	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.918	-0.969	20.886	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.040	-0.027	21.482	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.047	-0.030	16.061	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.024	-0.012	17.424	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.895	-0.943	18.727	-0.160	-0.160	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.042	-0.054	16.562	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.003	-0.005	13.694	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	39	PHE	0	-0.023	-0.024	16.071	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.948	-0.956	18.580	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	41	HIS	1	0.727	0.860	15.425	0.315	0.315	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.003	0.016	11.117	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.011	0.000	15.485	0.071	0.071	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.947	0.957	16.519	0.114	0.114	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.013	-0.009	16.992	0.027	0.027	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.924	-0.964	12.491	-0.488	-0.488	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.036	0.018	11.786	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.767	0.870	10.802	-0.261	-0.261	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.906	-0.960	12.225	0.105	0.105	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.040	-0.028	12.138	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.937	-0.942	13.908	0.100	0.100	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.011	-0.005	15.086	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.011	0.010	17.741	0.011	0.011	0.000	0.000	0.000	0.000
51	A	54	MET	0	0.026	0.019	20.213	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.784	0.885	23.249	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.035	0.028	25.664	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.064	-0.064	28.985	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.842	0.909	30.837	0.020	0.020	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.984	-0.976	33.419	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.942	-0.958	30.478	0.025	0.025	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.084	-0.059	27.014	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.018	-0.020	26.360	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.712	-0.827	29.020	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.014	0.010	25.011	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.860	-0.915	22.204	0.008	0.008	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.014	0.003	18.623	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.889	-0.937	15.259	0.049	0.049	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.000	0.003	12.811	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	69	TYR	0	-0.009	-0.030	7.778	0.057	0.057	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.013	0.017	9.287	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.799	-0.867	7.458	0.341	0.341	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.005	0.007	6.450	0.061	0.061	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.030	-0.020	8.334	0.217	0.217	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.019	0.006	6.581	-0.250	-0.250	0.000	0.000	0.000	0.000
72	A	75	PHE	0	-0.028	-0.008	7.135	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.012	-0.003	9.200	0.006	0.006	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.834	0.908	7.272	0.283	0.283	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.053	0.029	6.750	0.288	0.288	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.855	-0.910	5.574	-1.725	-1.725	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.021	0.010	5.056	0.467	0.467	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.822	-0.920	5.462	-0.447	-0.447	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.839	0.930	7.862	0.800	0.800	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.020	-0.017	9.908	0.109	0.109	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.013	0.005	8.821	0.108	0.108	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.833	-0.895	12.038	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.921	-0.938	14.087	-0.352	-0.352	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.004	0.005	15.191	0.043	0.043	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.007	0.004	15.666	0.039	0.039	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.896	-0.960	17.816	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.811	0.899	19.699	0.194	0.194	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.059	0.021	20.522	0.018	0.018	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.013	-0.009	20.171	0.021	0.021	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.833	-0.880	23.843	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.031	-0.029	24.766	0.010	0.010	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.057	0.034	25.588	0.009	0.009	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.804	-0.885	27.825	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.731	0.848	28.708	0.107	0.107	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.898	0.955	31.006	0.060	0.060	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.001	0.009	30.239	0.006	0.006	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.833	0.889	32.111	0.072	0.072	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.879	-0.922	35.352	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.061	0.027	34.779	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.025	-0.004	37.869	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.168	-0.079	39.753	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-1.049	-1.016	40.261	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)