FMO DATABASE

FMODB ID: K93K3

Calculation Name: 3AAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL1

Base Structure: X-ray

Registration Date: 2023-06-21

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-448128.004602
FMO2-HF: Nuclear repulsion	416100.439656
FMO2-HF: Total energy	-32027.564946
FMO2-MP2: Total energy	-32119.457671

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:7:HIS)

Summations of interaction energy for fragment #1(A:7:HIS)

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.
2.446	4.228	0.006	-0.685	-1.101	0.003

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.002

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	9	ASP	-1	-0.761	-0.890	3.652	-1.922	-0.271	0.007	-0.678	-0.978	0.003
4	A	10	PRO	0	-0.010	-0.029	5.024	0.625	0.625	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.833	0.890	7.187	0.283	0.283	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.040	0.032	8.331	0.090	0.090	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.935	0.976	4.352	-0.783	-0.652	-0.001	-0.007	-0.123	0.000
8	A	14	GLU	-1	-0.868	-0.913	8.670	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.805	-0.891	11.818	0.295	0.295	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.021	0.007	11.093	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.951	0.971	11.414	-0.432	-0.432	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.944	0.980	14.136	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.871	0.917	16.388	-0.413	-0.413	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.023	0.003	13.903	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.037	0.003	17.808	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.006	-0.007	19.717	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.005	0.016	20.450	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.808	0.887	21.005	-0.252	-0.252	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.015	0.010	22.821	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	26	HIS	0	-0.079	-0.056	25.353	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.013	-0.003	24.145	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.775	-0.879	26.235	0.199	0.199	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.005	0.011	28.946	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.035	-0.027	29.021	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.006	-0.002	28.675	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	ARG	1	1.003	1.004	32.496	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.116	-0.058	34.965	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.023	-0.008	33.611	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.995	-0.981	34.916	0.134	0.134	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.916	-0.952	38.397	0.095	0.095	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.875	-0.942	41.301	0.088	0.088	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.767	0.884	44.290	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.059	0.039	39.310	0.004	0.004	0.000	0.000	0.000	0.000
34	A	40	TYR	0	0.017	0.009	40.825	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	41	CYS	0	0.016	-0.004	39.494	0.007	0.007	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.036	0.010	38.228	0.009	0.009	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.856	-0.921	37.122	0.165	0.165	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.068	0.034	34.456	0.011	0.011	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.021	-0.012	33.611	0.015	0.015	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.943	0.966	32.826	-0.142	-0.142	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.004	-0.005	31.424	0.023	0.023	0.000	0.000	0.000	0.000
42	A	48	LEU	0	0.018	0.007	29.185	0.017	0.017	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.826	0.902	27.855	-0.271	-0.271	0.000	0.000	0.000	0.000
44	A	50	ALA	0	-0.019	0.006	27.601	0.018	0.018	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.010	-0.011	24.073	0.020	0.020	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.807	-0.899	23.540	0.357	0.357	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.053	0.029	22.812	0.034	0.034	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.090	-0.058	22.049	0.020	0.020	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.010	-0.007	18.819	0.036	0.036	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.832	-0.908	17.933	0.586	0.586	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.909	0.957	18.369	-0.305	-0.305	0.000	0.000	0.000	0.000
52	A	58	VAL	0	-0.059	-0.024	13.992	0.011	0.011	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.030	0.014	13.913	0.094	0.094	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.860	-0.910	13.984	0.572	0.572	0.000	0.000	0.000	0.000
55	A	61	MET	0	-0.062	-0.032	13.032	0.010	0.010	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.021	-0.024	8.483	0.012	0.012	0.000	0.000	0.000	0.000
57	A	63	LEU	0	0.038	0.037	10.007	0.184	0.184	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.869	0.911	11.902	-0.443	-0.443	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.042	-0.021	9.155	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	66	HIS	0	0.011	0.022	6.640	0.563	0.563	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.005	-0.006	8.996	0.052	0.052	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.851	0.918	11.557	-0.509	-0.509	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.917	-0.931	6.339	1.585	1.585	0.000	0.000	0.000	0.000
64	A	70	HIS	1	0.848	0.925	6.728	-2.884	-2.884	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.920	-0.968	12.349	0.592	0.592	0.000	0.000	0.000	0.000
66	A	80	VAL	0	-0.002	-0.018	13.548	0.136	0.136	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.921	-0.952	15.291	0.596	0.596	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.912	-0.955	11.743	1.019	1.019	0.000	0.000	0.000	0.000
69	A	83	ILE	0	-0.067	-0.035	9.839	0.172	0.172	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.040	-0.033	12.343	0.085	0.085	0.000	0.000	0.000	0.000
71	A	85	GLU	-1	-0.901	-0.941	15.209	0.637	0.637	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.858	-0.939	9.600	2.490	2.490	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.007	0.006	11.847	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	88	MET	0	-0.050	-0.034	13.178	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.933	-0.944	15.032	0.807	0.807	0.000	0.000	0.000	0.000
76	A	90	ALA	0	-0.075	-0.045	12.454	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	91	LEU	0	-0.098	-0.063	14.561	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.850	0.946	16.966	-0.942	-0.942	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)