FMO DATABASE

FMODB ID: MNL8Z

Calculation Name: 2Q4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H7C9

Base Structure: X-ray

Registration Date: 2023-09-23

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1020329.964668
FMO2-HF: Nuclear repulsion	973545.594322
FMO2-HF: Total energy	-46784.370346
FMO2-MP2: Total energy	-46920.736655

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:SER)

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

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.
6.163	1.731	11.028	-0.146	-6.45	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.001

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	3	SER	0	-0.001	0.016	3.805	1.101	2.472	-0.022	-0.688	-0.661	0.002
4	A	4	PRO	0	0.013	0.030	6.561	0.087	0.087	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.749	-0.863	8.546	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.015	-0.002	12.294	0.080	0.080	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.021	-0.015	15.085	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.014	-0.001	17.079	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.026	-0.001	19.963	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.045	0.035	22.295	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.057	-0.001	25.032	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.031	-0.028	25.524	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.040	-0.016	22.487	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.016	0.026	17.233	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.939	0.973	16.889	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.022	0.007	11.088	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.782	0.876	12.122	0.095	0.095	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.054	0.016	9.634	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.032	-0.009	10.625	0.090	0.090	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.039	-0.012	12.673	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.025	-0.026	15.505	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.005	0.006	16.485	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.021	-0.001	12.837	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.978	1.002	19.813	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.764	-0.854	20.010	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.078	-0.050	14.877	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.867	0.932	12.263	0.105	0.105	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.006	-0.002	9.118	0.106	0.106	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.034	0.001	4.301	-0.403	-0.285	-0.001	-0.022	-0.095	0.000
30	A	30	PRO	0	-0.021	-0.022	2.726	-0.392	0.573	0.094	-0.369	-0.690	0.000
31	A	31	GLY	0	0.031	0.009	2.176	2.259	-0.194	10.437	-3.856	-4.128	-0.027
32	A	32	GLY	0	-0.035	-0.014	3.112	1.671	-3.308	0.513	5.014	-0.548	0.002
33	A	33	SER	0	-0.009	0.002	6.855	-0.396	-0.396	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.769	0.822	9.859	0.076	0.076	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.020	0.023	12.939	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.067	-0.050	16.450	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.869	-0.933	17.909	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.001	-0.011	21.226	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ARG	1	1.004	1.002	23.158	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.871	-0.882	18.552	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.055	-0.055	20.766	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.051	-0.013	23.698	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.079	-0.049	23.035	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.878	-0.941	25.811	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.063	-0.060	27.358	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.009	-0.040	29.146	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.086	0.032	27.999	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.026	0.025	26.568	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.004	-0.005	19.933	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.076	0.045	22.120	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.019	0.007	19.544	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.007	-0.001	18.016	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.750	-0.844	17.717	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.004	-0.008	14.806	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.951	0.980	13.688	0.186	0.186	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.787	-0.852	10.929	-0.167	-0.167	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.002	0.001	9.305	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.033	0.013	8.942	-0.207	-0.207	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.952	-0.968	10.164	-0.410	-0.410	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.846	0.931	4.962	0.522	0.522	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.004	0.014	5.325	-0.687	-0.687	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.024	-0.023	6.578	-0.549	-0.549	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.030	0.020	8.933	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.006	-0.014	11.828	0.101	0.101	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.040	-0.017	11.934	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.012	-0.022	13.878	0.059	0.059	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.009	-0.009	15.819	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.010	0.000	18.485	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.858	0.924	20.402	0.139	0.139	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.054	0.017	23.508	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.051	-0.033	24.927	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.019	-0.018	27.933	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.856	-0.935	26.795	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.043	-0.010	28.399	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.052	0.010	23.331	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.920	0.954	26.975	0.074	0.074	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.044	-0.005	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.011	0.031	24.578	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.067	0.030	25.158	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.010	-0.001	25.761	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.012	-0.028	20.740	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.008	0.004	20.923	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.806	-0.895	21.295	-0.213	-0.213	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.013	0.006	16.957	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.024	0.015	15.471	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.936	0.959	17.898	0.181	0.181	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.865	0.950	20.225	0.183	0.183	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.114	-0.084	15.839	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.005	0.003	15.968	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.048	-0.011	12.874	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.807	-0.860	15.665	-0.328	-0.328	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.008	-0.014	16.294	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.819	0.882	17.842	0.381	0.381	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.010	-0.005	19.397	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.019	0.017	20.993	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.085	0.061	23.188	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.020	-0.051	20.703	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.899	-0.960	21.928	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.065	-0.042	23.311	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.008	0.011	19.554	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.001	-0.013	17.508	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.968	18.044	0.111	0.111	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.834	-0.914	18.591	-0.315	-0.315	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.007	-0.020	10.204	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.065	0.019	14.312	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.022	0.030	15.631	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.005	-0.014	13.850	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.055	-0.030	10.589	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.046	-0.013	12.489	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.089	-0.032	15.259	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.006	0.004	11.079	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.004	0.014	11.125	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.823	0.908	3.294	4.084	4.630	0.007	-0.225	-0.328	0.001
114	A	114	VAL	0	0.009	0.014	8.375	0.185	0.185	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.048	0.002	8.322	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.001	-0.001	9.916	0.061	0.061	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.032	0.008	12.842	0.029	0.029	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.004	0.006	13.817	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	HIS	1	0.824	0.890	18.398	0.098	0.098	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.035	0.018	21.976	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.034	-0.002	23.325	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	CYS	0	0.024	0.086	26.442	-0.012	-0.012	0.000	0.000	0.000	0.000

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