FMO DATABASE

FMODB ID: J3NN9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-407836.036419
FMO2-HF: Nuclear repulsion	381448.373246
FMO2-HF: Total energy	-26387.663173
FMO2-MP2: Total energy	-26467.321478

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.
-5.882	-5.401	6.096	-2.237	-4.34	0.006

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 : -0.006 / q_NPA : -0.021

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	0.016	0.014	3.862	-1.652	-0.603	-0.007	-0.403	-0.639	0.002
4	A	25	PHE	0	0.010	-0.017	6.398	0.602	0.602	0.000	0.000	0.000	0.000
5	A	26	LEU	0	-0.003	0.007	10.063	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	27	SER	0	-0.007	-0.007	13.195	0.132	0.132	0.000	0.000	0.000	0.000
7	A	28	LEU	0	-0.017	-0.008	16.858	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	29	THR	0	0.051	0.034	20.017	0.023	0.023	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.023	0.011	23.743	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	31	VAL	0	-0.035	0.000	21.743	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	32	SER	0	-0.014	-0.010	25.204	0.026	0.026	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.826	0.888	26.661	0.113	0.113	0.000	0.000	0.000	0.000
13	A	34	VAL	0	0.016	0.019	21.325	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	35	GLN	0	-0.069	-0.043	23.410	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	36	SER	0	0.005	-0.010	21.586	0.005	0.005	0.000	0.000	0.000	0.000
16	A	37	PHE	0	-0.005	-0.014	15.053	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	38	ASP	-1	-0.813	-0.899	15.367	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	39	PRO	0	-0.024	-0.014	12.673	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	40	LYS	1	0.924	0.962	11.033	0.434	0.434	0.000	0.000	0.000	0.000
20	A	41	GLU	-1	-0.782	-0.865	12.374	-0.779	-0.779	0.000	0.000	0.000	0.000
21	A	42	ILE	0	-0.015	-0.006	14.142	0.145	0.145	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.003	0.024	17.083	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	44	LEU	0	0.009	-0.005	18.207	0.073	0.073	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.763	-0.851	22.126	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	46	THR	0	0.008	-0.023	23.174	0.022	0.022	0.000	0.000	0.000	0.000
26	A	47	ILE	0	-0.037	-0.018	26.346	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	48	GLN	0	-0.010	-0.001	26.774	0.009	0.009	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.023	0.013	27.284	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	50	VAL	0	-0.012	-0.006	22.231	0.013	0.013	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.004	0.005	17.155	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	52	SER	0	-0.035	-0.031	17.360	0.013	0.013	0.000	0.000	0.000	0.000
32	A	53	ILE	0	0.002	-0.005	12.344	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	54	LYS	1	0.862	0.900	12.565	0.863	0.863	0.000	0.000	0.000	0.000
34	A	55	GLY	0	0.014	0.009	8.582	-0.346	-0.346	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.821	-0.881	5.453	0.164	0.164	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.804	0.869	6.050	-1.000	-1.000	0.000	0.000	0.000	0.000
37	A	58	LEU	0	0.021	0.028	8.720	0.487	0.487	0.000	0.000	0.000	0.000
38	A	59	GLY	0	0.002	-0.009	10.796	0.113	0.113	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.006	0.006	13.771	0.003	0.003	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.800	0.889	13.436	-1.099	-1.099	0.000	0.000	0.000	0.000
41	A	62	HIS	0	0.036	0.026	17.203	0.038	0.038	0.000	0.000	0.000	0.000
42	A	63	LEU	0	-0.010	-0.013	20.228	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	64	ASP	-1	-0.872	-0.932	23.077	0.135	0.135	0.000	0.000	0.000	0.000
44	A	65	LEU	0	0.037	0.013	26.338	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.851	0.933	28.600	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	67	ALA	0	0.005	0.009	26.906	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	68	GLY	0	-0.012	0.000	27.101	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	69	GLN	0	-0.039	-0.029	20.261	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	70	VAL	0	-0.019	-0.010	18.981	0.022	0.022	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.858	-0.923	16.469	0.307	0.307	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.007	0.000	12.496	0.044	0.044	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.815	-0.884	9.548	1.979	1.979	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.005	-0.013	8.095	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.046	0.007	1.971	-1.310	-2.009	6.104	-1.827	-3.578	0.004
55	A	76	ILE	0	-0.001	-0.013	5.084	0.275	0.406	-0.001	-0.007	-0.123	0.000
56	A	77	ASP	-1	-0.860	-0.932	6.871	-4.474	-4.474	0.000	0.000	0.000	0.000
57	A	78	ALA	0	-0.053	-0.033	8.331	0.244	0.244	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.009	-0.004	11.853	0.140	0.140	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.007	-0.002	14.734	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	81	TYR	0	0.012	0.012	18.383	0.075	0.075	0.000	0.000	0.000	0.000
61	A	82	PRO	0	-0.015	-0.010	21.470	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	83	LEU	0	-0.021	0.003	20.294	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.800	-0.905	23.176	-0.440	-0.440	0.000	0.000	0.000	0.000
64	A	85	HIS	0	-0.004	-0.017	26.008	0.017	0.017	0.000	0.000	0.000	0.000
65	A	86	HIS	0	-0.024	-0.011	25.674	0.046	0.046	0.000	0.000	0.000	0.000
66	A	87	HIS	0	-0.075	-0.047	22.581	0.005	0.005	0.000	0.000	0.000	0.000
67	A	88	HIS	0	-0.028	0.001	23.450	0.013	0.013	0.000	0.000	0.000	0.000
68	A	89	HIS	0	0.000	0.009	23.740	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.084	-0.042	25.703	0.049	0.049	0.000	0.000	0.000	0.000

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