FMO DATABASE

FMODB ID: 82V1Y

Calculation Name: 1UIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q28021

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	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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-289855.293946
FMO2-HF: Nuclear repulsion	262759.705939
FMO2-HF: Total energy	-27095.588006
FMO2-MP2: Total energy	-27175.215183

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2: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.
-4.57	-0.565	0.563	-2.129	-2.442	-0.002

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.035

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	979	THR	0	0.001	0.000	3.491	-0.693	1.367	0.003	-1.090	-0.975	0.005
4	A	980	SER	0	0.035	0.011	2.686	-0.597	0.655	0.556	-0.749	-1.059	-0.006
5	A	981	ASP	-1	-0.913	-0.942	3.811	-6.516	-5.823	0.004	-0.290	-0.408	-0.001
6	A	982	VAL	0	-0.028	-0.027	5.644	1.337	1.337	0.000	0.000	0.000	0.000
7	A	983	ALA	0	-0.014	-0.002	7.589	0.536	0.536	0.000	0.000	0.000	0.000
8	A	984	ASN	0	0.021	-0.001	6.848	0.714	0.714	0.000	0.000	0.000	0.000
9	A	985	LEU	0	0.019	0.022	9.321	0.328	0.328	0.000	0.000	0.000	0.000
10	A	986	ALA	0	-0.063	-0.043	11.626	0.251	0.251	0.000	0.000	0.000	0.000
11	A	987	ASN	0	-0.007	-0.003	12.960	0.173	0.173	0.000	0.000	0.000	0.000
12	A	988	GLU	-1	-0.891	-0.934	12.772	-0.826	-0.826	0.000	0.000	0.000	0.000
13	A	989	LYS	1	0.897	0.939	15.633	0.841	0.841	0.000	0.000	0.000	0.000
14	A	990	GLU	-1	-0.900	-0.940	17.533	-0.467	-0.467	0.000	0.000	0.000	0.000
15	A	991	GLU	-1	-0.803	-0.892	18.639	-0.316	-0.316	0.000	0.000	0.000	0.000
16	A	992	LEU	0	-0.039	-0.033	18.593	0.063	0.063	0.000	0.000	0.000	0.000
17	A	993	ASN	0	-0.042	-0.014	21.530	0.051	0.051	0.000	0.000	0.000	0.000
18	A	994	ASN	0	0.016	0.004	22.501	0.065	0.065	0.000	0.000	0.000	0.000
19	A	995	LYS	1	0.854	0.915	22.669	0.370	0.370	0.000	0.000	0.000	0.000
20	A	996	LEU	0	-0.037	-0.006	25.678	0.024	0.024	0.000	0.000	0.000	0.000
21	A	997	LYS	1	0.850	0.899	27.478	0.240	0.240	0.000	0.000	0.000	0.000
22	A	998	GLU	-1	-0.830	-0.888	29.210	-0.172	-0.172	0.000	0.000	0.000	0.000
23	A	999	ALA	0	0.021	0.010	30.246	0.017	0.017	0.000	0.000	0.000	0.000
24	A	1000	GLN	0	-0.035	-0.039	30.968	0.008	0.008	0.000	0.000	0.000	0.000
25	A	1001	GLU	-1	-0.782	-0.874	33.168	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	1002	GLN	0	-0.102	-0.024	34.026	0.005	0.005	0.000	0.000	0.000	0.000
27	A	1003	LEU	0	-0.009	-0.014	34.290	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1004	SER	0	0.003	0.011	37.694	0.007	0.007	0.000	0.000	0.000	0.000
29	A	1005	ARG	1	0.860	0.894	35.523	0.162	0.162	0.000	0.000	0.000	0.000
30	A	1006	LEU	0	-0.004	-0.006	40.226	0.007	0.007	0.000	0.000	0.000	0.000
31	A	1007	LYS	1	0.832	0.894	41.645	0.124	0.124	0.000	0.000	0.000	0.000
32	A	1008	ASP	-1	-0.894	-0.946	43.532	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	1009	GLU	-1	-0.948	-0.972	45.426	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	1010	GLU	-1	-0.862	-0.916	43.753	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	1011	ILE	0	-0.033	-0.010	47.011	0.005	0.005	0.000	0.000	0.000	0.000
36	A	1012	SER	0	-0.023	-0.021	49.746	0.006	0.006	0.000	0.000	0.000	0.000
37	A	1013	ALA	0	0.001	0.007	50.810	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1014	ALA	0	-0.019	-0.004	52.594	0.004	0.004	0.000	0.000	0.000	0.000
39	A	1015	ALA	0	0.002	0.001	54.478	0.003	0.003	0.000	0.000	0.000	0.000
40	A	1016	ILE	0	0.035	0.012	54.098	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1017	LYS	1	0.908	0.972	56.387	0.066	0.066	0.000	0.000	0.000	0.000
42	A	1018	ALA	0	0.021	0.014	58.149	0.003	0.003	0.000	0.000	0.000	0.000
43	A	1019	GLN	0	-0.018	-0.016	60.341	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1020	PHE	0	0.020	-0.002	58.231	0.003	0.003	0.000	0.000	0.000	0.000
45	A	1021	GLU	-1	-0.875	-0.949	61.026	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	1022	LYS	1	0.888	0.951	64.118	0.055	0.055	0.000	0.000	0.000	0.000
47	A	1023	GLN	0	0.041	0.029	64.579	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1024	LEU	0	0.017	0.030	66.074	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1025	LEU	0	0.008	0.005	67.996	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1026	THR	0	-0.020	-0.024	70.232	0.002	0.002	0.000	0.000	0.000	0.000
51	A	1027	GLU	-1	-0.874	-0.942	70.073	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	1028	ARG	1	0.886	0.930	70.907	0.040	0.040	0.000	0.000	0.000	0.000
53	A	1029	THR	0	-0.054	-0.029	73.667	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1030	LEU	0	0.013	0.011	74.522	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1031	LYN	0	0.050	0.047	74.318	0.001	0.001	0.000	0.000	0.000	0.000
56	A	1032	THR	0	-0.056	-0.038	77.457	0.001	0.001	0.000	0.000	0.000	0.000
57	A	1033	GLN	0	-0.013	-0.009	79.827	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1034	ALA	0	0.007	0.012	80.873	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1035	VAL	0	0.023	0.006	80.070	0.001	0.001	0.000	0.000	0.000	0.000
60	A	1036	ASN	0	0.009	-0.008	83.020	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1037	LYS	1	0.839	0.922	85.388	0.028	0.028	0.000	0.000	0.000	0.000
62	A	1038	LEU	0	0.035	0.018	85.152	0.001	0.001	0.000	0.000	0.000	0.000
63	A	1039	ALA	0	0.027	0.008	87.004	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1040	GLU	-1	-0.828	-0.892	88.797	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	1041	ILE	0	-0.039	-0.032	91.029	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1042	MET	0	-0.049	-0.029	89.829	0.001	0.001	0.000	0.000	0.000	0.000
67	A	1043	ASN	0	-0.060	-0.030	91.310	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1044	ARG	1	0.854	0.948	94.549	0.024	0.024	0.000	0.000	0.000	0.000
69	A	1045	LYS	1	0.990	1.000	97.347	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY)