FMO DATABASE

FMODB ID: YYJY2

Calculation Name: 1IC2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IC2

Chain ID: A

ChEMBL ID:

UniProt ID: P04268

Base Structure: X-ray

Registration Date: 2023-06-19

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-351027.764304
FMO2-HF: Nuclear repulsion	318978.687093
FMO2-HF: Total energy	-32049.077211
FMO2-MP2: Total energy	-32141.261235

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.
-16.299	-14.241	14.077	-5.899	-10.234	-0.002

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 : -0.001 / q_NPA : 0.006

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	ALA	0	0.060	0.028	2.583	-4.339	-0.798	0.764	-2.079	-2.226	-0.015
4	A	4	ILE	0	0.032	0.024	5.274	1.120	1.271	-0.001	-0.007	-0.143	0.000
5	A	5	LYS	1	0.970	0.973	3.061	-1.347	-0.033	0.254	-0.258	-1.310	0.002
6	A	6	LYS	1	0.889	0.939	2.630	-11.667	-16.164	12.922	-3.010	-5.415	0.016
7	A	7	LYS	1	0.947	0.984	4.032	-0.169	0.001	0.008	0.023	-0.200	0.000
8	A	8	MET	0	0.006	-0.006	7.204	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.031	-0.016	3.779	1.616	2.995	0.130	-0.568	-0.940	-0.005
10	A	10	MET	0	0.000	-0.006	6.365	-0.526	-0.526	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.022	0.012	9.114	-0.245	-0.245	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.885	0.951	8.083	-1.701	-1.701	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.083	0.052	10.411	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.859	-0.934	12.533	0.576	0.576	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.915	0.955	14.925	-0.510	-0.510	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.942	-0.968	13.421	0.721	0.721	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.012	-0.017	15.150	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.073	-0.037	18.395	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.030	-0.015	18.942	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.868	-0.923	20.322	0.325	0.325	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.957	0.969	22.154	-0.310	-0.310	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.050	-0.014	24.452	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.940	-0.974	24.172	0.267	0.267	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.040	-0.024	26.371	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.015	0.005	28.174	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.825	-0.914	29.981	0.136	0.136	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.030	-0.006	31.004	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.852	-0.920	31.727	0.162	0.162	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.753	0.868	34.263	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.820	0.895	33.744	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.003	0.011	36.946	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.003	-0.002	38.560	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.821	-0.888	39.020	0.106	0.106	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.848	-0.910	41.675	0.083	0.083	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.769	0.859	42.882	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.009	-0.028	44.130	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.859	0.920	46.200	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.071	-0.052	47.267	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.003	0.000	47.896	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.931	-0.961	50.340	0.065	0.065	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.824	-0.891	52.233	0.064	0.064	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.859	-0.912	51.033	0.068	0.068	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	-0.004	53.751	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.006	0.004	56.791	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.019	-0.008	58.251	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.029	-0.015	59.093	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.062	0.028	60.912	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.925	0.965	62.755	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.945	0.968	64.074	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.020	65.210	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.874	0.921	66.955	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.047	-0.015	68.746	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.046	-0.046	69.076	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.901	-0.959	69.927	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.812	-0.890	73.100	0.033	0.033	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.881	-0.925	74.493	0.031	0.031	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	0.000	74.817	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.851	-0.924	77.239	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.779	0.867	77.146	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.031	-0.007	79.821	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.032	-0.031	81.356	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.806	-0.869	83.019	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.005	-0.014	84.728	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.060	-0.017	85.365	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.863	0.912	84.223	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.826	-0.899	89.474	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.033	-0.022	90.651	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.020	-0.023	89.316	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.896	-0.941	93.428	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.796	0.863	94.153	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.045	-0.009	94.039	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.882	-0.921	97.063	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.035	-0.006	99.253	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.064	-0.026	100.696	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.889	-0.963	101.575	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.860	0.929	103.464	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.885	0.933	106.113	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.026	0.033	105.109	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.056	-0.023	107.161	0.000	0.000	0.000	0.000	0.000	0.000

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