FMO DATABASE

FMODB ID: 7GNVK

Calculation Name: 2E12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E12

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P4R5

Base Structure: X-ray

Registration Date: 2023-03-13

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-672505.985224
FMO2-HF: Nuclear repulsion	634389.520197
FMO2-HF: Total energy	-38116.465027
FMO2-MP2: Total energy	-38226.545171

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.
-4.009	-1.201	0.256	-1.505	-1.559	-0.006

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 : 0.006 / q_NPA : 0.000

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	LYS	1	0.933	0.963	2.881	-1.009	1.799	0.256	-1.505	-1.559	-0.006
4	A	4	TYR	0	-0.057	-0.060	4.909	-0.107	-0.107	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.010	-0.012	7.907	0.236	0.236	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.042	-0.005	11.605	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.036	0.019	15.044	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.029	0.001	12.515	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.047	-0.046	15.858	0.071	0.071	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.021	-0.005	17.142	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.912	-0.933	19.641	-0.271	-0.271	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.037	-0.003	22.394	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	0.010	24.719	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.061	0.023	22.544	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.012	0.014	19.776	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.055	0.032	22.511	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.081	-0.051	24.668	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	0.004	18.850	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.903	-0.971	22.085	-0.311	-0.311	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.044	-0.026	23.807	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.006	-0.001	23.538	0.028	0.028	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.004	-0.003	20.999	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.846	0.923	23.887	0.175	0.175	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.029	-0.001	27.195	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.018	-0.004	23.724	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.719	-0.837	24.835	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.024	-0.028	25.256	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.086	-0.052	25.946	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.876	-0.903	28.610	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.808	0.892	29.582	0.036	0.036	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.003	-0.007	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.811	0.887	31.459	0.081	0.081	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.022	-0.009	25.776	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.784	-0.867	29.580	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.014	0.002	24.962	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.807	-0.909	25.404	-0.175	-0.175	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.869	-0.893	27.120	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.043	-0.017	29.013	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.091	-0.061	28.339	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.028	-0.036	30.134	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.016	0.017	25.680	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.009	-0.015	29.648	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.006	0.003	29.666	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.035	-0.011	28.647	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.010	0.010	23.829	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.018	0.008	21.983	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.029	-0.032	19.198	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.824	0.894	21.946	0.127	0.127	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.000	0.025	18.765	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.009	-0.026	15.487	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.005	0.006	16.262	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.036	-0.023	11.073	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.016	0.003	9.794	0.167	0.167	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.100	-0.063	8.544	-0.376	-0.376	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.806	0.872	7.316	2.162	2.162	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.763	-0.883	9.950	-0.619	-0.619	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.950	-0.991	11.465	-0.420	-0.420	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.045	-0.011	13.309	0.062	0.062	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.825	-0.878	8.567	-1.495	-1.495	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.852	0.929	11.604	0.403	0.403	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.845	-0.911	8.113	-2.274	-2.274	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.010	-0.014	12.325	0.193	0.193	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.014	-0.005	13.294	-0.161	-0.161	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.012	-0.024	14.245	0.113	0.113	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.059	0.020	15.045	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.030	0.019	11.528	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.037	0.020	16.001	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.792	0.862	19.215	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.025	0.001	20.908	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.726	-0.831	24.087	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.043	-0.049	26.734	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.040	-0.018	30.153	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.929	-0.979	32.829	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.009	-0.004	32.549	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.005	0.000	29.968	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.056	-0.011	29.849	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.901	-0.950	24.808	0.049	0.049	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.051	-0.011	21.729	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.060	0.030	22.321	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.005	-0.015	16.155	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.001	-0.001	19.324	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.003	-0.001	10.839	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.007	-0.011	17.931	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.766	-0.855	18.770	-0.327	-0.327	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.778	0.881	20.450	0.259	0.259	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.032	0.000	22.905	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.011	-0.002	25.482	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.018	-0.013	29.000	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.001	-0.003	27.358	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.046	-0.025	30.581	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.057	0.027	33.492	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.003	0.006	34.663	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.004	0.006	33.633	0.008	0.008	0.000	0.000	0.000	0.000

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