FMO DATABASE

FMODB ID: 82RRY

Calculation Name: 3IPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IPF

Chain ID: A

ChEMBL ID:

UniProt ID: Q251Q8

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	-407199.733946
FMO2-HF: Nuclear repulsion	380812.652582
FMO2-HF: Total energy	-26387.081364
FMO2-MP2: Total energy	-26466.687921

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:22:ASN)

Summations of interaction energy for fragment #1(A:22:ASN)

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.
-9.397	-7.379	3.965	-1.767	-4.216	0.016

Interaction energy analysis for fragmet #1(A:22:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	24	GLN	0	-0.011	-0.007	3.810	-1.671	-0.434	-0.011	-0.457	-0.769	0.002
4	A	25	PHE	0	0.013	-0.003	6.342	0.338	0.338	0.000	0.000	0.000	0.000
5	A	26	LEU	0	-0.001	0.011	10.027	-0.238	-0.238	0.000	0.000	0.000	0.000
6	A	27	SER	0	-0.012	-0.007	12.733	0.065	0.065	0.000	0.000	0.000	0.000
7	A	28	LEU	0	0.004	0.005	16.374	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	29	THR	0	0.015	0.014	19.422	0.028	0.028	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.048	0.018	23.149	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	31	VAL	0	-0.037	-0.006	21.429	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	32	SER	0	-0.026	-0.017	24.885	0.027	0.027	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.919	0.959	26.057	0.053	0.053	0.000	0.000	0.000	0.000
13	A	34	VAL	0	0.010	0.029	21.329	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	35	GLN	0	-0.079	-0.058	23.523	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	36	SER	0	0.017	-0.002	21.644	0.005	0.005	0.000	0.000	0.000	0.000
16	A	37	PHE	0	-0.009	-0.009	14.724	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	38	ASP	-1	-0.823	-0.905	15.591	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	39	PRO	0	-0.044	-0.018	12.161	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	40	LYS	1	0.945	0.963	11.037	0.553	0.553	0.000	0.000	0.000	0.000
20	A	41	GLU	-1	-0.954	-0.981	12.527	-0.645	-0.645	0.000	0.000	0.000	0.000
21	A	42	ILE	0	-0.006	0.007	14.238	0.148	0.148	0.000	0.000	0.000	0.000
22	A	43	LEU	0	0.008	0.024	17.131	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	44	LEU	0	0.001	-0.010	18.210	0.076	0.076	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.824	-0.906	21.898	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	46	THR	0	-0.021	-0.033	22.848	0.029	0.029	0.000	0.000	0.000	0.000
26	A	47	ILE	0	-0.023	-0.029	25.700	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	48	GLN	0	-0.023	-0.016	26.483	0.004	0.004	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.026	0.027	27.093	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	50	VAL	0	0.006	0.004	22.183	0.020	0.020	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.013	0.007	16.758	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	52	SER	0	-0.017	-0.005	17.637	0.009	0.009	0.000	0.000	0.000	0.000
32	A	53	ILE	0	0.024	0.002	12.283	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	54	LYS	1	0.969	0.978	12.747	0.948	0.948	0.000	0.000	0.000	0.000
34	A	55	GLY	0	0.065	0.035	8.878	-0.311	-0.311	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.962	-0.972	5.277	-2.943	-2.943	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.882	0.933	5.252	-2.429	-2.429	0.000	0.000	0.000	0.000
37	A	58	LEU	0	0.008	0.015	8.893	0.624	0.624	0.000	0.000	0.000	0.000
38	A	59	GLY	0	0.014	-0.006	10.831	0.008	0.008	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.004	0.002	13.393	0.013	0.013	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.859	0.933	13.517	-1.355	-1.355	0.000	0.000	0.000	0.000
41	A	62	HIS	0	0.033	0.017	16.813	0.020	0.020	0.000	0.000	0.000	0.000
42	A	63	LEU	0	0.013	0.002	19.982	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	64	ASP	-1	-0.879	-0.928	22.738	0.230	0.230	0.000	0.000	0.000	0.000
44	A	65	LEU	0	0.042	-0.008	25.876	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.859	0.948	28.224	-0.169	-0.169	0.000	0.000	0.000	0.000
46	A	67	ALA	0	-0.011	-0.005	26.586	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.007	0.020	26.574	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	69	GLN	0	0.002	-0.003	20.639	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	70	VAL	0	-0.012	0.003	18.180	0.018	0.018	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.938	-0.975	15.886	0.643	0.643	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.001	-0.007	12.084	0.038	0.038	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.899	-0.961	9.408	2.835	2.835	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.022	-0.002	7.097	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.056	-0.014	2.288	-0.880	-0.099	3.976	-1.310	-3.447	0.014
55	A	76	ILE	0	0.006	0.007	5.501	0.158	0.158	0.000	0.000	0.000	0.000
56	A	77	ASP	-1	-0.885	-0.941	6.847	-4.772	-4.772	0.000	0.000	0.000	0.000
57	A	78	ALA	0	-0.076	-0.053	8.732	0.180	0.180	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.002	-0.002	12.247	0.161	0.161	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.001	0.013	14.708	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	81	TYR	0	0.008	0.017	18.394	0.076	0.076	0.000	0.000	0.000	0.000
61	A	82	PRO	0	-0.037	-0.021	21.218	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	83	LEU	0	-0.021	-0.018	20.624	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.876	-0.944	23.435	-0.428	-0.428	0.000	0.000	0.000	0.000
64	A	85	HIS	0	0.018	0.008	26.130	0.009	0.009	0.000	0.000	0.000	0.000
65	A	86	HIS	0	0.013	-0.008	26.781	0.036	0.036	0.000	0.000	0.000	0.000
66	A	87	HIS	0	-0.058	-0.034	22.866	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	88	HIS	0	-0.032	-0.003	23.753	0.011	0.011	0.000	0.000	0.000	0.000
68	A	89	HIS	0	0.004	0.015	24.059	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.054	-0.034	25.933	0.044	0.044	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:22:ASN)