FMO DATABASE

FMODB ID: N1KKQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-407883.725191
FMO2-HF: Nuclear repulsion	381496.134872
FMO2-HF: Total energy	-26387.590319
FMO2-MP2: Total energy	-26467.233976

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.
-6.517	-5.302	5.69	-2.248	-4.656	0.009

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 : -0.019

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	24	GLN	0	0.007	0.003	3.810	-1.341	-0.096	-0.010	-0.462	-0.773	0.002
4	A	25	PHE	0	0.002	-0.009	6.328	0.282	0.282	0.000	0.000	0.000	0.000
5	A	26	LEU	0	0.004	0.010	10.007	-0.221	-0.221	0.000	0.000	0.000	0.000
6	A	27	SER	0	0.009	0.007	12.725	0.097	0.097	0.000	0.000	0.000	0.000
7	A	28	LEU	0	-0.028	-0.012	16.362	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	29	THR	0	0.030	0.020	19.417	0.025	0.025	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.035	0.015	23.142	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	31	VAL	0	-0.050	-0.013	21.433	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	32	SER	0	0.000	-0.007	24.885	0.024	0.024	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.834	0.897	26.209	0.055	0.055	0.000	0.000	0.000	0.000
13	A	34	VAL	0	0.007	0.026	21.116	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	35	GLN	0	-0.076	-0.046	23.328	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	36	SER	0	0.023	-0.001	21.697	0.003	0.003	0.000	0.000	0.000	0.000
16	A	37	PHE	0	-0.016	-0.013	14.775	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	38	ASP	-1	-0.808	-0.892	15.328	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	39	PRO	0	-0.034	-0.014	12.119	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	40	LYS	1	0.943	0.955	11.015	0.529	0.529	0.000	0.000	0.000	0.000
20	A	41	GLU	-1	-0.838	-0.921	12.381	-0.721	-0.721	0.000	0.000	0.000	0.000
21	A	42	ILE	0	-0.018	-0.004	14.081	0.143	0.143	0.000	0.000	0.000	0.000
22	A	43	LEU	0	0.002	0.026	16.928	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	44	LEU	0	0.004	-0.006	18.106	0.073	0.073	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.768	-0.860	22.053	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	46	THR	0	-0.002	-0.032	22.906	0.026	0.026	0.000	0.000	0.000	0.000
26	A	47	ILE	0	-0.034	-0.027	25.824	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	48	GLN	0	-0.007	-0.002	26.562	0.005	0.005	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.024	0.025	27.212	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	50	VAL	0	-0.010	-0.004	22.253	0.020	0.020	0.000	0.000	0.000	0.000
30	A	51	LEU	0	0.000	0.010	16.831	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	52	SER	0	-0.022	-0.006	17.584	0.012	0.012	0.000	0.000	0.000	0.000
32	A	53	ILE	0	0.012	-0.002	12.342	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	54	LYS	1	0.880	0.933	12.591	0.831	0.831	0.000	0.000	0.000	0.000
34	A	55	GLY	0	0.066	0.033	8.654	-0.305	-0.305	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.828	-0.890	4.817	-1.582	-1.524	-0.001	-0.002	-0.054	0.000
36	A	57	LYS	1	0.750	0.853	5.031	0.031	0.031	0.000	0.000	0.000	0.000
37	A	58	LEU	0	0.008	0.019	8.855	0.631	0.631	0.000	0.000	0.000	0.000
38	A	59	GLY	0	0.015	-0.006	10.735	0.014	0.014	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.008	0.002	13.418	0.014	0.014	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.817	0.897	13.153	-1.413	-1.413	0.000	0.000	0.000	0.000
41	A	62	HIS	0	0.023	0.012	16.847	0.006	0.006	0.000	0.000	0.000	0.000
42	A	63	LEU	0	0.011	0.004	19.982	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	64	ASP	-1	-0.861	-0.922	22.738	0.213	0.213	0.000	0.000	0.000	0.000
44	A	65	LEU	0	0.033	-0.008	25.876	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.852	0.941	28.224	-0.162	-0.162	0.000	0.000	0.000	0.000
46	A	67	ALA	0	-0.008	0.000	26.590	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.006	0.018	26.574	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	69	GLN	0	-0.046	-0.028	19.680	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	70	VAL	0	-0.018	-0.008	18.375	0.016	0.016	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.870	-0.937	15.917	0.563	0.563	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.007	-0.003	12.178	0.033	0.033	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.813	-0.887	9.674	2.574	2.574	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.014	-0.009	7.113	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.052	-0.008	2.022	-1.404	-1.629	5.702	-1.777	-3.700	0.007
55	A	76	ILE	0	0.011	0.007	5.278	-0.033	0.104	-0.001	-0.007	-0.129	0.000
56	A	77	ASP	-1	-0.889	-0.944	6.833	-4.694	-4.694	0.000	0.000	0.000	0.000
57	A	78	ALA	0	-0.067	-0.044	8.562	0.171	0.171	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.004	-0.002	12.119	0.160	0.160	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.002	0.009	14.808	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	81	TYR	0	0.007	0.014	18.492	0.072	0.072	0.000	0.000	0.000	0.000
61	A	82	PRO	0	-0.036	-0.023	21.314	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	83	LEU	0	-0.028	-0.017	20.432	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.819	-0.910	23.184	-0.420	-0.420	0.000	0.000	0.000	0.000
64	A	85	HIS	0	0.001	0.000	25.979	0.012	0.012	0.000	0.000	0.000	0.000
65	A	86	HIS	0	0.015	-0.004	26.106	0.038	0.038	0.000	0.000	0.000	0.000
66	A	87	HIS	0	-0.082	-0.055	22.736	0.004	0.004	0.000	0.000	0.000	0.000
67	A	88	HIS	0	-0.045	-0.012	23.537	0.013	0.013	0.000	0.000	0.000	0.000
68	A	89	HIS	0	0.000	0.010	23.810	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.056	-0.036	25.739	0.043	0.043	0.000	0.000	0.000	0.000

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