FMO DATABASE

FMODB ID: 9G5Z2

Calculation Name: 2FU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q48QT2

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	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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-523779.334744
FMO2-HF: Nuclear repulsion	492982.391231
FMO2-HF: Total energy	-30796.943513
FMO2-MP2: Total energy	-30888.34214

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-45.363	-42.086	17.067	-9.188	-11.157	0.036

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

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 : 0.004

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	4	GLU	-1	-0.814	-0.928	3.869	-1.937	-0.203	-0.021	-0.798	-0.916	0.002
4	A	5	LYS	1	0.973	0.995	7.022	0.689	0.689	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.767	-0.843	2.789	-11.386	-7.346	0.583	-2.506	-2.117	-0.025
6	A	7	ILE	0	0.016	0.006	3.575	0.106	0.345	0.003	-0.037	-0.205	0.000
7	A	8	LEU	0	0.052	0.034	6.909	0.246	0.246	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.899	-0.941	9.399	-0.923	-0.923	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.062	-0.034	8.205	0.146	0.146	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.002	-0.008	10.091	0.144	0.144	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.007	-0.003	12.452	0.119	0.119	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.893	0.952	13.134	0.686	0.686	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.032	0.019	13.149	0.061	0.061	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.002	0.001	15.659	0.056	0.056	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.075	-0.047	17.856	0.032	0.032	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.815	-0.864	17.744	-0.352	-0.352	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.002	-0.013	20.530	0.017	0.017	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.007	-0.005	21.669	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.014	0.013	18.715	0.014	0.014	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.040	-0.048	21.881	0.036	0.036	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.043	-0.014	24.494	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.836	-0.904	24.670	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.820	-0.904	25.073	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.061	-0.030	21.955	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.014	-0.015	20.109	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.779	0.886	20.480	0.120	0.120	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.056	-0.034	21.272	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.044	0.016	19.886	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.026	-0.021	15.229	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.011	0.009	16.658	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.879	-0.921	18.700	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.031	-0.020	14.282	0.019	0.019	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.002	-0.001	13.977	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.008	-0.007	15.045	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.130	-0.075	15.488	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.023	-0.022	8.810	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.973	-0.988	13.164	-0.275	-0.275	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.821	0.926	15.326	0.056	0.056	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.886	-0.942	15.989	0.060	0.060	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.048	0.049	12.392	0.065	0.065	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.075	-0.035	6.341	-0.087	-0.087	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.025	0.002	9.730	0.178	0.178	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.024	0.007	10.290	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.027	0.020	11.384	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.018	0.013	11.180	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.036	0.006	8.341	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.013	-0.013	9.977	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.919	0.976	13.243	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.056	0.030	10.031	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.745	-0.857	11.127	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.071	-0.042	12.805	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.007	0.015	16.100	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.019	0.005	12.829	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.025	-0.015	14.811	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.046	0.045	17.396	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.010	0.016	18.439	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.030	0.005	15.249	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.040	-0.021	19.824	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.042	-0.024	22.621	0.013	0.013	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.043	-0.021	22.649	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.080	-0.034	24.665	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.046	-0.040	19.360	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.935	-0.943	21.276	-0.190	-0.190	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.021	-0.008	18.652	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.029	0.021	17.986	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.841	0.896	13.004	0.640	0.640	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.027	-0.050	12.870	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.058	0.034	12.155	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.008	0.008	12.758	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.903	-0.933	9.365	-0.818	-0.818	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.033	0.010	7.840	-0.244	-0.244	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.012	0.017	8.228	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.958	0.974	6.260	1.221	1.221	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.035	-0.002	2.787	-0.755	-0.106	0.232	-0.178	-0.703	-0.001
75	A	76	VAL	0	0.006	-0.006	4.388	0.265	0.440	-0.001	-0.017	-0.157	0.000
76	A	77	LYS	1	0.763	0.854	6.627	0.374	0.374	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.097	-0.042	2.548	-0.400	-0.090	1.149	-0.289	-1.169	-0.002
78	A	79	LYS	1	0.849	0.924	1.909	-32.351	-36.221	15.122	-5.363	-5.890	0.062

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