FMO DATABASE

FMODB ID: 5268Z

Calculation Name: 5IQQ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IQQ

Chain ID: C

ChEMBL ID:

UniProt ID: Q9Y580

Base Structure: X-ray

Registration Date: 2023-09-19

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-559171.257404
FMO2-HF: Nuclear repulsion	527097.48898
FMO2-HF: Total energy	-32073.768424
FMO2-MP2: Total energy	-32169.93751

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(C:3:ALA)

Summations of interaction energy for fragment #1(C:3:ALA)

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.
-7.067	-20.336	12.925	7.051	-6.709	0.01

Interaction energy analysis for fragmet #1(C:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.013

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	C	5	ALA	0	0.060	0.019	2.131	8.762	-5.302	8.144	9.369	-3.449	-0.002
4	C	6	ALA	0	0.038	0.002	2.216	-9.622	-9.322	4.719	-2.128	-2.892	0.012
5	C	7	GLU	-1	-0.836	-0.898	2.925	-2.262	-1.767	0.062	-0.190	-0.368	0.000
6	C	8	ALA	0	-0.004	0.002	4.816	-1.111	-1.111	0.000	0.000	0.000	0.000
7	C	9	ASP	-1	-0.838	-0.909	6.605	2.248	2.248	0.000	0.000	0.000	0.000
8	C	10	ARG	1	0.909	0.965	6.176	-1.912	-1.912	0.000	0.000	0.000	0.000
9	C	11	THR	0	0.004	0.001	8.653	-0.373	-0.373	0.000	0.000	0.000	0.000
10	C	12	LEU	0	-0.042	-0.007	11.072	0.028	0.028	0.000	0.000	0.000	0.000
11	C	13	PHE	0	-0.023	-0.003	14.666	-0.048	-0.048	0.000	0.000	0.000	0.000
12	C	14	VAL	0	0.024	0.010	16.931	-0.025	-0.025	0.000	0.000	0.000	0.000
13	C	15	GLY	0	0.049	0.000	20.251	-0.022	-0.022	0.000	0.000	0.000	0.000
14	C	16	ASN	0	-0.088	-0.061	23.067	-0.018	-0.018	0.000	0.000	0.000	0.000
15	C	17	LEU	0	0.065	0.044	22.863	-0.007	-0.007	0.000	0.000	0.000	0.000
16	C	18	GLU	-1	-0.797	-0.858	26.790	0.116	0.116	0.000	0.000	0.000	0.000
17	C	19	THR	0	0.000	-0.006	28.729	0.005	0.005	0.000	0.000	0.000	0.000
18	C	20	LYS	1	0.874	0.922	29.928	-0.111	-0.111	0.000	0.000	0.000	0.000
19	C	21	VAL	0	-0.060	-0.017	25.071	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	22	THR	0	0.001	-0.009	25.763	0.004	0.004	0.000	0.000	0.000	0.000
21	C	23	GLU	-1	-0.766	-0.868	20.394	0.192	0.192	0.000	0.000	0.000	0.000
22	C	24	GLU	-1	-0.791	-0.886	22.026	0.149	0.149	0.000	0.000	0.000	0.000
23	C	25	LEU	0	-0.011	-0.002	24.219	0.007	0.007	0.000	0.000	0.000	0.000
24	C	26	LEU	0	-0.004	-0.009	20.971	0.010	0.010	0.000	0.000	0.000	0.000
25	C	27	PHE	0	-0.016	-0.003	17.808	0.029	0.029	0.000	0.000	0.000	0.000
26	C	28	GLU	-1	-0.862	-0.942	20.986	0.164	0.164	0.000	0.000	0.000	0.000
27	C	29	LEU	0	-0.066	-0.016	23.815	0.003	0.003	0.000	0.000	0.000	0.000
28	C	30	PHE	0	0.019	-0.031	18.699	0.009	0.009	0.000	0.000	0.000	0.000
29	C	31	HIS	0	0.044	0.036	20.077	0.046	0.046	0.000	0.000	0.000	0.000
30	C	32	GLN	0	-0.065	-0.029	21.102	-0.017	-0.017	0.000	0.000	0.000	0.000
31	C	33	ALA	0	-0.033	-0.011	19.654	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	34	GLY	0	-0.009	0.003	18.335	0.042	0.042	0.000	0.000	0.000	0.000
33	C	35	PRO	0	-0.004	-0.006	15.658	0.002	0.002	0.000	0.000	0.000	0.000
34	C	36	VAL	0	0.023	0.013	15.210	0.075	0.075	0.000	0.000	0.000	0.000
35	C	37	ILE	0	-0.078	-0.025	9.519	-0.061	-0.061	0.000	0.000	0.000	0.000
36	C	38	LYS	1	0.812	0.886	8.676	-0.602	-0.602	0.000	0.000	0.000	0.000
37	C	39	VAL	0	0.035	0.017	14.259	0.081	0.081	0.000	0.000	0.000	0.000
38	C	40	LYS	1	0.798	0.881	15.412	-0.218	-0.218	0.000	0.000	0.000	0.000
39	C	41	ILE	0	0.030	0.018	17.332	0.041	0.041	0.000	0.000	0.000	0.000
40	C	42	PRO	0	-0.070	-0.018	18.300	-0.033	-0.033	0.000	0.000	0.000	0.000
41	C	43	LYS	1	0.967	0.972	20.180	-0.115	-0.115	0.000	0.000	0.000	0.000
42	C	44	ASP	-1	-0.862	-0.940	22.280	0.122	0.122	0.000	0.000	0.000	0.000
43	C	45	LYS	1	0.902	0.918	24.495	-0.054	-0.054	0.000	0.000	0.000	0.000
44	C	46	ASP	-1	-0.869	-0.885	27.010	0.053	0.053	0.000	0.000	0.000	0.000
45	C	47	GLY	0	0.081	0.034	28.290	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	48	LYS	1	0.874	0.923	26.762	-0.113	-0.113	0.000	0.000	0.000	0.000
47	C	49	PRO	0	-0.019	0.009	25.111	-0.006	-0.006	0.000	0.000	0.000	0.000
48	C	50	LYS	1	0.845	0.919	22.237	-0.173	-0.173	0.000	0.000	0.000	0.000
49	C	51	GLN	0	0.021	0.000	24.747	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	52	PHE	0	-0.016	-0.023	18.479	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	53	ALA	0	0.009	0.005	19.090	-0.025	-0.025	0.000	0.000	0.000	0.000
52	C	54	PHE	0	-0.004	0.003	13.440	0.025	0.025	0.000	0.000	0.000	0.000
53	C	55	VAL	0	0.021	0.014	15.005	-0.053	-0.053	0.000	0.000	0.000	0.000
54	C	56	ASN	0	0.032	0.020	8.268	0.254	0.254	0.000	0.000	0.000	0.000
55	C	57	PHE	0	0.066	0.013	11.752	-0.122	-0.122	0.000	0.000	0.000	0.000
56	C	58	LYS	1	0.941	0.979	10.483	-0.063	-0.063	0.000	0.000	0.000	0.000
57	C	59	HIS	0	-0.014	-0.033	10.422	0.026	0.026	0.000	0.000	0.000	0.000
58	C	60	GLU	-1	-0.896	-0.955	10.325	0.892	0.892	0.000	0.000	0.000	0.000
59	C	61	VAL	0	0.089	0.049	12.236	-0.024	-0.024	0.000	0.000	0.000	0.000
60	C	62	SER	0	-0.022	-0.038	15.199	-0.033	-0.033	0.000	0.000	0.000	0.000
61	C	63	VAL	0	-0.017	0.017	12.399	-0.051	-0.051	0.000	0.000	0.000	0.000
62	C	64	PRO	0	0.022	0.002	15.709	-0.062	-0.062	0.000	0.000	0.000	0.000
63	C	65	TYR	0	-0.016	0.016	18.702	-0.055	-0.055	0.000	0.000	0.000	0.000
64	C	66	ALA	0	0.087	0.014	18.514	-0.035	-0.035	0.000	0.000	0.000	0.000
65	C	67	MET	0	-0.093	-0.034	17.815	-0.046	-0.046	0.000	0.000	0.000	0.000
66	C	68	ASN	0	-0.070	-0.044	20.842	-0.044	-0.044	0.000	0.000	0.000	0.000
67	C	69	LEU	0	0.011	0.031	23.277	-0.026	-0.026	0.000	0.000	0.000	0.000
68	C	70	LEU	0	-0.002	-0.015	21.758	-0.022	-0.022	0.000	0.000	0.000	0.000
69	C	71	ASN	0	-0.002	-0.004	23.433	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	72	GLY	0	-0.001	0.007	24.992	-0.016	-0.016	0.000	0.000	0.000	0.000
71	C	73	ILE	0	0.012	0.017	26.740	-0.023	-0.023	0.000	0.000	0.000	0.000
72	C	74	LYS	1	0.894	0.943	28.822	-0.130	-0.130	0.000	0.000	0.000	0.000
73	C	75	LEU	0	0.032	0.023	26.009	-0.006	-0.006	0.000	0.000	0.000	0.000
74	C	76	TYR	0	0.021	-0.013	30.282	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	77	GLY	0	0.021	0.015	33.807	-0.004	-0.004	0.000	0.000	0.000	0.000
76	C	78	ARG	1	0.826	0.900	29.814	-0.151	-0.151	0.000	0.000	0.000	0.000
77	C	79	PRO	0	-0.032	0.000	29.784	0.005	0.005	0.000	0.000	0.000	0.000
78	C	80	ILE	0	0.033	0.030	23.493	0.003	0.003	0.000	0.000	0.000	0.000
79	C	81	LYS	1	0.924	0.954	24.448	-0.235	-0.235	0.000	0.000	0.000	0.000
80	C	82	ILE	0	0.033	0.028	18.934	0.016	0.016	0.000	0.000	0.000	0.000
81	C	83	GLN	0	-0.045	-0.015	18.352	-0.059	-0.059	0.000	0.000	0.000	0.000
82	C	84	PHE	0	0.036	0.010	11.978	0.011	0.011	0.000	0.000	0.000	0.000
83	C	85	ARG	1	0.865	0.932	8.416	-2.262	-2.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:ALA)