FMO DATABASE

FMODB ID: 7G7ZK

Calculation Name: 2QYW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYW

Chain ID: A

ChEMBL ID:

UniProt ID: O88384

Base Structure: X-ray

Registration Date: 2023-06-20

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-692049.110936
FMO2-HF: Nuclear repulsion	652390.229592
FMO2-HF: Total energy	-39658.881344
FMO2-MP2: Total energy	-39773.559944

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:1:MET)

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

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.
-0.943	2.159	0.044	-1.212	-1.933	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.012

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].
3	A	3	ALA	0	0.057	0.031	3.428	-2.347	-0.523	-0.006	-0.789	-1.028
4	A	4	SER	0	-0.056	-0.029	3.026	0.027	1.110	0.051	-0.391	-0.743
5	A	5	ALA	0	0.013	0.004	4.785	0.481	0.676	-0.001	-0.032	-0.162
6	A	6	ALA	0	0.048	0.017	6.372	0.427	0.427	0.000	0.000	0.000
7	A	7	SER	0	-0.006	-0.013	8.168	0.188	0.188	0.000	0.000	0.000
8	A	8	SER	0	-0.003	-0.003	8.983	0.157	0.157	0.000	0.000	0.000
9	A	9	GLU	-1	-0.892	-0.943	10.497	-0.260	-0.260	0.000	0.000	0.000
10	A	10	HIS	0	-0.065	-0.023	12.448	0.120	0.120	0.000	0.000	0.000
11	A	11	PHE	0	0.020	-0.006	13.709	0.069	0.069	0.000	0.000	0.000
12	A	12	GLU	-1	-0.960	-0.984	14.880	-0.497	-0.497	0.000	0.000	0.000
13	A	13	LYS	1	0.889	0.943	14.795	0.446	0.446	0.000	0.000	0.000
14	A	14	LEU	0	0.039	0.027	18.119	0.037	0.037	0.000	0.000	0.000
15	A	15	HIS	0	-0.011	0.004	19.546	0.049	0.049	0.000	0.000	0.000
16	A	16	GLU	-1	-0.863	-0.939	20.274	-0.294	-0.294	0.000	0.000	0.000
17	A	17	ILE	0	-0.001	0.005	22.439	0.030	0.030	0.000	0.000	0.000
18	A	18	PHE	0	0.000	-0.010	24.242	0.022	0.022	0.000	0.000	0.000
19	A	19	ARG	1	0.779	0.865	24.660	0.245	0.245	0.000	0.000	0.000
20	A	20	GLY	0	0.051	0.038	26.971	0.014	0.014	0.000	0.000	0.000
21	A	21	LEU	0	0.018	0.006	28.322	0.014	0.014	0.000	0.000	0.000
22	A	22	LEU	0	-0.063	-0.035	29.539	0.013	0.013	0.000	0.000	0.000
23	A	23	GLU	-1	-0.815	-0.882	30.015	-0.171	-0.171	0.000	0.000	0.000
24	A	24	ASP	-1	-0.826	-0.889	33.131	-0.097	-0.097	0.000	0.000	0.000
25	A	25	LEU	0	-0.052	-0.027	33.279	0.009	0.009	0.000	0.000	0.000
26	A	26	GLN	0	-0.026	-0.033	33.382	0.008	0.008	0.000	0.000	0.000
27	A	27	GLY	0	0.021	0.029	37.397	0.005	0.005	0.000	0.000	0.000
28	A	28	VAL	0	-0.027	-0.014	39.750	0.007	0.007	0.000	0.000	0.000
29	A	29	PRO	0	0.057	0.018	41.310	0.006	0.006	0.000	0.000	0.000
30	A	30	GLU	-1	-0.900	-0.947	43.105	-0.086	-0.086	0.000	0.000	0.000
31	A	31	ARG	1	0.835	0.921	37.888	0.103	0.103	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.007	45.343	0.005	0.005	0.000	0.000	0.000
33	A	33	LEU	0	-0.075	-0.032	47.816	0.004	0.004	0.000	0.000	0.000
34	A	34	GLY	0	-0.016	0.001	49.237	0.003	0.003	0.000	0.000	0.000
35	A	35	THR	0	-0.037	-0.014	48.790	0.004	0.004	0.000	0.000	0.000
36	A	36	ALA	0	-0.036	-0.020	51.642	-0.001	-0.001	0.000	0.000	0.000
37	A	37	GLY	0	0.065	0.023	54.650	0.002	0.002	0.000	0.000	0.000
38	A	38	THR	0	-0.030	-0.045	55.424	-0.001	-0.001	0.000	0.000	0.000
39	A	39	GLU	-1	-0.855	-0.914	52.958	-0.049	-0.049	0.000	0.000	0.000
40	A	40	GLU	-1	-0.921	-0.953	50.526	-0.053	-0.053	0.000	0.000	0.000
41	A	41	LYS	1	0.959	0.985	49.061	0.059	0.059	0.000	0.000	0.000
42	A	42	LYS	1	0.841	0.902	48.231	0.047	0.047	0.000	0.000	0.000
43	A	43	LYS	1	0.826	0.897	43.638	0.065	0.065	0.000	0.000	0.000
44	A	44	LEU	0	0.018	0.016	43.375	-0.003	-0.003	0.000	0.000	0.000
45	A	45	VAL	0	-0.003	-0.006	43.248	-0.005	-0.005	0.000	0.000	0.000
46	A	46	ARG	1	0.958	0.977	42.918	0.059	0.059	0.000	0.000	0.000
47	A	47	ASP	-1	-0.763	-0.853	40.467	-0.076	-0.076	0.000	0.000	0.000
48	A	48	PHE	0	-0.037	-0.019	38.774	-0.007	-0.007	0.000	0.000	0.000
49	A	49	ASP	-1	-0.818	-0.912	37.955	-0.096	-0.096	0.000	0.000	0.000
50	A	50	GLU	-1	-0.954	-0.969	37.365	-0.084	-0.084	0.000	0.000	0.000
51	A	51	LYS	1	0.944	0.959	34.209	0.096	0.096	0.000	0.000	0.000
52	A	52	GLN	0	0.007	0.016	33.093	-0.007	-0.007	0.000	0.000	0.000
53	A	53	GLN	0	-0.075	-0.033	33.178	-0.005	-0.005	0.000	0.000	0.000
54	A	54	GLU	-1	-0.855	-0.923	30.423	-0.128	-0.128	0.000	0.000	0.000
55	A	55	ALA	0	-0.033	-0.012	28.919	-0.017	-0.017	0.000	0.000	0.000
56	A	56	ASN	0	-0.085	-0.071	28.242	-0.024	-0.024	0.000	0.000	0.000
57	A	57	GLU	-1	-0.886	-0.930	28.064	-0.143	-0.143	0.000	0.000	0.000
58	A	58	THR	0	0.034	0.012	23.731	-0.015	-0.015	0.000	0.000	0.000
59	A	59	LEU	0	-0.039	-0.025	23.455	-0.030	-0.030	0.000	0.000	0.000
60	A	60	ALA	0	-0.008	0.000	23.844	-0.023	-0.023	0.000	0.000	0.000
61	A	61	GLU	-1	-0.912	-0.950	21.135	-0.245	-0.245	0.000	0.000	0.000
62	A	62	MET	0	-0.053	-0.013	19.334	-0.029	-0.029	0.000	0.000	0.000
63	A	63	GLU	-1	-0.913	-0.980	19.175	-0.299	-0.299	0.000	0.000	0.000
64	A	64	GLU	-1	-0.838	-0.903	19.666	-0.300	-0.300	0.000	0.000	0.000
65	A	65	GLU	-1	-0.852	-0.925	14.630	-0.537	-0.537	0.000	0.000	0.000
66	A	66	LEU	0	-0.084	-0.063	15.337	-0.078	-0.078	0.000	0.000	0.000
67	A	67	ARG	1	0.772	0.887	17.026	0.262	0.262	0.000	0.000	0.000
68	A	68	TYR	0	-0.058	-0.041	14.296	0.021	0.021	0.000	0.000	0.000
69	A	69	ALA	0	0.007	0.040	12.160	-0.106	-0.106	0.000	0.000	0.000
70	A	70	PRO	0	-0.004	-0.009	9.817	0.089	0.089	0.000	0.000	0.000
71	A	71	LEU	0	0.076	0.008	12.592	0.044	0.044	0.000	0.000	0.000
72	A	72	THR	0	-0.060	-0.031	12.351	0.040	0.040	0.000	0.000	0.000
73	A	73	PHE	0	0.032	0.031	12.873	0.001	0.001	0.000	0.000	0.000
74	A	74	ARG	1	0.987	1.000	14.974	0.493	0.493	0.000	0.000	0.000
75	A	75	ASN	0	-0.031	-0.016	17.359	0.054	0.054	0.000	0.000	0.000
76	A	76	PRO	0	0.004	-0.003	18.342	0.047	0.047	0.000	0.000	0.000
77	A	77	MET	0	0.024	0.028	16.976	0.059	0.059	0.000	0.000	0.000
78	A	78	MET	0	0.035	0.020	20.225	0.047	0.047	0.000	0.000	0.000
79	A	79	SER	0	-0.062	-0.024	22.659	0.044	0.044	0.000	0.000	0.000
80	A	80	LYS	1	0.936	0.975	22.984	0.326	0.326	0.000	0.000	0.000
81	A	81	LEU	0	0.053	0.018	21.474	0.026	0.026	0.000	0.000	0.000
82	A	82	ARG	1	0.898	0.959	25.271	0.238	0.238	0.000	0.000	0.000
83	A	83	ASN	0	-0.061	-0.053	28.196	0.025	0.025	0.000	0.000	0.000
84	A	84	TYR	0	0.063	0.027	23.933	0.018	0.018	0.000	0.000	0.000
85	A	85	ARG	1	0.974	0.990	27.448	0.237	0.237	0.000	0.000	0.000
86	A	86	LYS	1	0.870	0.942	31.166	0.185	0.185	0.000	0.000	0.000
87	A	87	ASP	-1	-0.855	-0.926	31.433	-0.176	-0.176	0.000	0.000	0.000
88	A	88	LEU	0	0.020	0.016	30.744	0.012	0.012	0.000	0.000	0.000
89	A	89	ALA	0	-0.036	-0.031	34.579	0.011	0.011	0.000	0.000	0.000
90	A	90	LYS	1	0.832	0.899	37.134	0.131	0.131	0.000	0.000	0.000
91	A	91	LEU	0	0.041	0.024	35.469	0.007	0.007	0.000	0.000	0.000
92	A	92	HIS	0	-0.044	-0.034	38.674	0.011	0.011	0.000	0.000	0.000
93	A	93	ARG	1	0.848	0.926	40.383	0.113	0.113	0.000	0.000	0.000
94	A	94	GLU	-1	-0.877	-0.930	41.757	-0.107	-0.107	0.000	0.000	0.000
95	A	95	VAL	0	0.005	0.023	41.875	0.005	0.005	0.000	0.000	0.000
96	A	96	ARG	1	0.788	0.897	44.048	0.086	0.086	0.000	0.000	0.000

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