FMO DATABASE

FMODB ID: N9N5Q

Calculation Name: 2QL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q60867

Base Structure: X-ray

Registration Date: 2023-06-22

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301421.277856
FMO2-HF: Nuclear repulsion	276742.594409
FMO2-HF: Total energy	-24678.683447
FMO2-MP2: Total energy	-24749.59456

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:543:ARG)

Summations of interaction energy for fragment #1(A:543:ARG)

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.
84.271	88.019	0.519	-1.276	-2.992	0.002

Interaction energy analysis for fragmet #1(A:543:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.057 / q_NPA : 1.016

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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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	545	MET	0	0.045	0.024	2.516	2.065	4.476	0.335	-0.872	-1.874	0.002
4	A	546	ALA	0	0.041	0.021	2.717	3.347	4.362	0.186	-0.377	-0.824	0.000
5	A	547	ASN	0	0.022	0.022	4.363	3.228	3.483	-0.001	-0.025	-0.230	0.000
6	A	548	ASN	0	0.048	0.010	6.573	1.758	1.758	0.000	0.000	0.000	0.000
7	A	549	ALA	0	-0.044	-0.018	7.536	2.087	2.087	0.000	0.000	0.000	0.000
8	A	550	ARG	1	0.971	0.967	4.498	28.650	28.717	-0.001	-0.002	-0.064	0.000
9	A	551	GLU	-1	-0.772	-0.842	10.137	-15.751	-15.751	0.000	0.000	0.000	0.000
10	A	552	ARG	1	0.918	0.956	9.893	23.100	23.100	0.000	0.000	0.000	0.000
11	A	553	VAL	0	-0.006	0.014	12.897	0.899	0.899	0.000	0.000	0.000	0.000
12	A	554	ARG	1	0.916	0.925	14.370	16.232	16.232	0.000	0.000	0.000	0.000
13	A	555	VAL	0	0.020	0.004	16.180	0.901	0.901	0.000	0.000	0.000	0.000
14	A	556	ARG	1	0.836	0.907	17.647	13.204	13.204	0.000	0.000	0.000	0.000
15	A	557	ASP	-1	-0.840	-0.915	18.087	-13.050	-13.050	0.000	0.000	0.000	0.000
16	A	558	ILE	0	-0.006	-0.004	19.596	0.602	0.602	0.000	0.000	0.000	0.000
17	A	559	ASN	0	-0.068	-0.049	21.447	0.983	0.983	0.000	0.000	0.000	0.000
18	A	560	GLU	-1	-0.779	-0.845	23.398	-10.739	-10.739	0.000	0.000	0.000	0.000
19	A	561	ALA	0	0.036	0.020	24.852	0.425	0.425	0.000	0.000	0.000	0.000
20	A	562	PHE	0	0.011	-0.011	25.716	0.298	0.298	0.000	0.000	0.000	0.000
21	A	563	ARG	1	0.876	0.922	24.183	11.264	11.264	0.000	0.000	0.000	0.000
22	A	564	GLU	-1	-0.846	-0.887	28.767	-8.806	-8.806	0.000	0.000	0.000	0.000
23	A	565	LEU	0	0.020	0.013	30.815	0.295	0.295	0.000	0.000	0.000	0.000
24	A	566	GLY	0	0.046	0.022	32.241	0.263	0.263	0.000	0.000	0.000	0.000
25	A	567	ARG	1	0.869	0.903	31.873	8.877	8.877	0.000	0.000	0.000	0.000
26	A	568	MET	0	0.028	0.011	35.185	0.292	0.292	0.000	0.000	0.000	0.000
27	A	569	CYS	0	-0.034	-0.009	35.978	0.219	0.219	0.000	0.000	0.000	0.000
28	A	570	GLN	0	-0.011	-0.019	38.204	0.236	0.236	0.000	0.000	0.000	0.000
29	A	571	LEU	0	-0.081	-0.036	38.731	0.148	0.148	0.000	0.000	0.000	0.000
30	A	572	HIS	0	-0.027	-0.011	40.661	0.235	0.235	0.000	0.000	0.000	0.000
31	A	573	LEU	0	0.000	0.009	41.035	0.093	0.093	0.000	0.000	0.000	0.000
32	A	574	LYS	1	0.900	0.953	44.629	6.444	6.444	0.000	0.000	0.000	0.000
33	A	575	SER	0	-0.010	-0.033	42.912	0.113	0.113	0.000	0.000	0.000	0.000
34	A	576	ASP	-1	-0.725	-0.821	39.018	-7.445	-7.445	0.000	0.000	0.000	0.000
35	A	577	LYS	1	0.812	0.877	39.737	7.342	7.342	0.000	0.000	0.000	0.000
36	A	578	ALA	0	0.030	0.024	37.609	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	579	GLN	0	-0.114	-0.064	34.895	-0.311	-0.311	0.000	0.000	0.000	0.000
38	A	580	THR	0	0.063	0.032	32.716	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	581	LYS	1	0.872	0.922	25.213	11.087	11.087	0.000	0.000	0.000	0.000
40	A	582	LEU	0	0.028	0.018	30.964	0.040	0.040	0.000	0.000	0.000	0.000
41	A	583	LEU	0	0.028	0.024	33.448	0.147	0.147	0.000	0.000	0.000	0.000
42	A	584	ILE	0	-0.019	-0.004	31.553	0.160	0.160	0.000	0.000	0.000	0.000
43	A	585	LEU	0	0.012	0.007	30.121	0.099	0.099	0.000	0.000	0.000	0.000
44	A	586	GLN	0	-0.001	-0.008	34.328	0.135	0.135	0.000	0.000	0.000	0.000
45	A	587	GLN	0	0.022	0.013	37.813	0.077	0.077	0.000	0.000	0.000	0.000
46	A	588	ALA	0	0.048	0.015	35.448	0.152	0.152	0.000	0.000	0.000	0.000
47	A	589	VAL	0	-0.015	0.000	37.116	0.128	0.128	0.000	0.000	0.000	0.000
48	A	590	GLN	0	-0.021	-0.011	39.445	0.159	0.159	0.000	0.000	0.000	0.000
49	A	591	VAL	0	0.000	0.000	40.363	0.162	0.162	0.000	0.000	0.000	0.000
50	A	592	ILE	0	-0.005	0.003	37.099	0.107	0.107	0.000	0.000	0.000	0.000
51	A	593	LEU	0	0.023	0.013	41.711	0.135	0.135	0.000	0.000	0.000	0.000
52	A	594	GLY	0	-0.001	0.006	44.681	0.161	0.161	0.000	0.000	0.000	0.000
53	A	595	LEU	0	-0.007	-0.014	42.631	0.135	0.135	0.000	0.000	0.000	0.000
54	A	596	GLU	-1	-0.922	-0.970	42.968	-6.628	-6.628	0.000	0.000	0.000	0.000
55	A	597	GLN	0	-0.074	-0.035	46.837	0.012	0.012	0.000	0.000	0.000	0.000
56	A	598	GLN	0	-0.019	-0.015	48.791	0.056	0.056	0.000	0.000	0.000	0.000
57	A	599	VAL	0	-0.041	-0.014	47.174	0.087	0.087	0.000	0.000	0.000	0.000
58	A	600	ARG	1	0.841	0.935	48.459	6.002	6.002	0.000	0.000	0.000	0.000
59	A	601	GLU	-1	-0.951	-0.963	52.886	-5.297	-5.297	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:543:ARG)