FMO DATABASE

FMODB ID: 8JZMY

Calculation Name: 2FIU-A-Xray311

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2FIU

Chain ID: A

ChEMBL ID:
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UniProt ID: A9CKF1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	98
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-679009.10981
FMO2-HF: Nuclear repulsion	641037.702875
FMO2-HF: Total energy	-37971.406934
FMO2-MP2: Total energy	-38081.038505

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.49	1.299	-0.005	-0.334	-0.47	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	A	2	ALA	0	0.018	0.034	3.827	1.049	1.858	-0.005	-0.334	-0.470
4	A	3	LYS	1	0.968	0.980	6.829	0.311	0.311	0.000	0.000	0.000
5	A	4	GLY	0	0.037	0.028	9.677	-0.006	-0.006	0.000	0.000	0.000
6	A	5	TYR	0	-0.043	-0.027	12.240	0.039	0.039	0.000	0.000	0.000
7	A	6	TRP	0	-0.001	0.012	16.090	0.005	0.005	0.000	0.000	0.000
8	A	7	ILE	0	0.008	0.001	19.212	0.020	0.020	0.000	0.000	0.000
9	A	8	ALA	0	-0.034	-0.020	22.096	-0.002	-0.002	0.000	0.000	0.000
10	A	9	GLN	0	0.029	0.015	25.646	0.001	0.001	0.000	0.000	0.000
11	A	10	VAL	0	-0.041	-0.030	28.791	-0.001	-0.001	0.000	0.000	0.000
12	A	11	ASP	-1	-0.756	-0.866	31.831	-0.047	-0.047	0.000	0.000	0.000
13	A	12	VAL	0	-0.081	-0.053	34.571	-0.002	-0.002	0.000	0.000	0.000
14	A	13	ARG	1	0.883	0.942	37.011	0.054	0.054	0.000	0.000	0.000
15	A	14	ASP	-1	-0.810	-0.911	39.617	-0.036	-0.036	0.000	0.000	0.000
16	A	15	SER	0	-0.020	-0.033	38.030	-0.002	-0.002	0.000	0.000	0.000
17	A	16	GLU	-1	-0.961	-0.966	37.989	-0.033	-0.033	0.000	0.000	0.000
18	A	17	ARG	1	0.966	0.971	38.935	0.045	0.045	0.000	0.000	0.000
19	A	18	TYR	0	-0.008	-0.007	30.475	-0.005	-0.005	0.000	0.000	0.000
20	A	19	LYS	1	0.937	0.953	33.830	0.029	0.029	0.000	0.000	0.000
21	A	20	ASP	-1	-0.831	-0.903	34.098	-0.046	-0.046	0.000	0.000	0.000
22	A	21	TYR	0	0.001	0.029	27.446	-0.008	-0.008	0.000	0.000	0.000
23	A	22	VAL	0	-0.078	-0.036	28.911	-0.006	-0.006	0.000	0.000	0.000
24	A	23	SER	0	-0.054	-0.039	29.236	-0.004	-0.004	0.000	0.000	0.000
25	A	24	THR	0	0.002	-0.007	30.584	-0.003	-0.003	0.000	0.000	0.000
26	A	25	ALA	0	0.011	0.004	26.559	-0.006	-0.006	0.000	0.000	0.000
27	A	26	LYS	1	0.878	0.951	25.687	0.042	0.042	0.000	0.000	0.000
28	A	27	PRO	0	0.058	0.026	24.567	-0.005	-0.005	0.000	0.000	0.000
29	A	28	ALA	0	-0.002	0.011	23.568	-0.007	-0.007	0.000	0.000	0.000
30	A	29	PHE	0	0.013	-0.021	20.748	-0.011	-0.011	0.000	0.000	0.000
31	A	30	GLU	-1	-0.934	-0.973	19.677	-0.078	-0.078	0.000	0.000	0.000
32	A	31	ARG	1	0.827	0.917	19.514	0.127	0.127	0.000	0.000	0.000
33	A	32	PHE	0	-0.022	-0.016	16.944	-0.007	-0.007	0.000	0.000	0.000
34	A	33	GLY	0	0.019	0.006	14.825	-0.046	-0.046	0.000	0.000	0.000
35	A	34	ALA	0	-0.044	-0.014	15.169	-0.008	-0.008	0.000	0.000	0.000
36	A	35	ASN	0	-0.010	-0.002	14.916	0.039	0.039	0.000	0.000	0.000
37	A	36	PHE	0	-0.073	-0.049	17.363	-0.007	-0.007	0.000	0.000	0.000
38	A	37	LEU	0	0.023	0.022	16.237	0.013	0.013	0.000	0.000	0.000
39	A	38	ALA	0	0.027	0.020	20.491	0.014	0.014	0.000	0.000	0.000
40	A	39	ARG	1	0.901	0.936	23.964	0.058	0.058	0.000	0.000	0.000
41	A	40	GLY	0	-0.049	-0.029	26.530	0.005	0.005	0.000	0.000	0.000
42	A	41	GLY	0	-0.018	0.013	28.528	0.004	0.004	0.000	0.000	0.000
43	A	42	SER	0	-0.007	-0.007	29.992	-0.003	-0.003	0.000	0.000	0.000
44	A	43	VAL	0	0.040	0.022	30.445	0.000	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.035	-0.017	31.353	0.004	0.004	0.000	0.000	0.000
46	A	45	GLU	-1	-0.894	-0.954	31.726	-0.039	-0.039	0.000	0.000	0.000
47	A	46	LEU	0	-0.054	-0.022	29.258	0.004	0.004	0.000	0.000	0.000
48	A	47	GLU	-1	-0.922	-0.974	32.278	-0.031	-0.031	0.000	0.000	0.000
49	A	48	GLY	0	-0.040	-0.006	32.765	-0.004	-0.004	0.000	0.000	0.000
50	A	49	THR	0	-0.022	-0.010	34.986	0.002	0.002	0.000	0.000	0.000
51	A	50	ALA	0	-0.032	-0.004	31.911	-0.005	-0.005	0.000	0.000	0.000
52	A	51	ARG	1	0.771	0.833	31.866	0.067	0.067	0.000	0.000	0.000
53	A	52	ALA	0	0.031	0.012	32.794	0.000	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.897	0.959	28.870	0.062	0.062	0.000	0.000	0.000
55	A	54	ASN	0	0.010	-0.004	27.055	-0.010	-0.010	0.000	0.000	0.000
56	A	55	VAL	0	-0.067	-0.034	23.312	0.007	0.007	0.000	0.000	0.000
57	A	56	VAL	0	0.044	0.026	19.100	-0.010	-0.010	0.000	0.000	0.000
58	A	57	ILE	0	-0.024	-0.013	17.820	0.015	0.015	0.000	0.000	0.000
59	A	58	GLU	-1	-0.845	-0.926	12.683	-0.140	-0.140	0.000	0.000	0.000
60	A	59	PHE	0	0.026	0.006	13.555	0.037	0.037	0.000	0.000	0.000
61	A	60	PRO	0	-0.046	-0.037	9.501	-0.054	-0.054	0.000	0.000	0.000
62	A	61	SER	0	0.009	-0.013	8.226	-0.223	-0.223	0.000	0.000	0.000
63	A	62	VAL	0	0.120	0.040	10.089	0.161	0.161	0.000	0.000	0.000
64	A	63	GLN	0	-0.029	-0.013	12.087	0.061	0.061	0.000	0.000	0.000
65	A	64	HIS	0	0.025	0.039	10.363	0.015	0.015	0.000	0.000	0.000
66	A	65	ALA	0	0.013	0.017	14.453	0.066	0.066	0.000	0.000	0.000
67	A	66	ILE	0	0.013	-0.005	16.432	0.053	0.053	0.000	0.000	0.000
68	A	67	ASP	-1	-0.872	-0.928	16.969	-0.280	-0.280	0.000	0.000	0.000
69	A	68	CYS	0	-0.058	-0.021	18.683	0.040	0.040	0.000	0.000	0.000
70	A	69	TYR	0	-0.024	-0.010	20.525	0.032	0.032	0.000	0.000	0.000
71	A	70	ASN	0	0.015	-0.002	21.725	0.034	0.034	0.000	0.000	0.000
72	A	71	SER	0	-0.057	0.002	23.102	0.017	0.017	0.000	0.000	0.000
73	A	72	PRO	0	0.044	0.004	24.872	0.006	0.006	0.000	0.000	0.000
74	A	73	GLU	-1	-0.814	-0.898	26.327	-0.105	-0.105	0.000	0.000	0.000
75	A	74	TYR	0	0.039	0.013	24.804	0.007	0.007	0.000	0.000	0.000
76	A	75	GLN	0	-0.042	-0.037	26.486	0.018	0.018	0.000	0.000	0.000
77	A	76	ALA	0	-0.004	0.001	29.164	0.007	0.007	0.000	0.000	0.000
78	A	77	ALA	0	0.045	0.029	29.328	0.005	0.005	0.000	0.000	0.000
79	A	78	ALA	0	-0.055	-0.042	28.976	0.005	0.005	0.000	0.000	0.000
80	A	79	LYS	1	0.885	0.960	30.928	0.094	0.094	0.000	0.000	0.000
81	A	80	ILE	0	0.031	0.032	34.377	0.004	0.004	0.000	0.000	0.000
82	A	81	ARG	1	0.893	0.937	28.042	0.099	0.099	0.000	0.000	0.000
83	A	82	GLN	0	-0.043	-0.041	30.928	0.005	0.005	0.000	0.000	0.000
84	A	83	GLU	-1	-0.835	-0.893	35.038	-0.048	-0.048	0.000	0.000	0.000
85	A	84	VAL	0	-0.067	-0.021	36.729	0.003	0.003	0.000	0.000	0.000
86	A	85	ALA	0	-0.043	-0.042	34.440	0.003	0.003	0.000	0.000	0.000
87	A	86	ASP	-1	-0.864	-0.895	35.395	-0.059	-0.059	0.000	0.000	0.000
88	A	87	ALA	0	-0.032	-0.051	29.986	0.001	0.001	0.000	0.000	0.000
89	A	88	GLU	-1	-0.773	-0.812	28.183	-0.079	-0.079	0.000	0.000	0.000
90	A	89	MET	0	-0.080	-0.057	24.417	0.005	0.005	0.000	0.000	0.000
91	A	90	MET	0	0.009	0.021	21.666	-0.006	-0.006	0.000	0.000	0.000
92	A	91	ILE	0	-0.007	-0.010	15.944	-0.002	-0.002	0.000	0.000	0.000
93	A	92	VAL	0	0.002	0.005	15.981	-0.003	-0.003	0.000	0.000	0.000
94	A	93	GLU	-1	-0.943	-0.982	10.376	-0.815	-0.815	0.000	0.000	0.000
95	A	94	GLY	0	-0.016	-0.015	10.806	0.071	0.071	0.000	0.000	0.000
96	A	95	ILE	0	-0.023	-0.012	10.006	-0.058	-0.058	0.000	0.000	0.000
97	A	96	GLY	0	0.025	0.001	7.762	-0.098	-0.098	0.000	0.000	0.000
98	A	97	NME	0	-0.012	0.012	8.474	0.073	0.073	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )