FMO DATABASE

FMODB ID: 6Y2QZ

Calculation Name: 4I2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I2T

Chain ID: A

ChEMBL ID:

UniProt ID: V9GZ94

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	OptH
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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-794363.350046
FMO2-HF: Nuclear repulsion	753619.806248
FMO2-HF: Total energy	-40743.543797
FMO2-MP2: Total energy	-40862.799311

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-18.058	-12.965	7.547	-5.42	-7.217	0.031

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.022

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	4	ALA	0	0.032	0.015	2.914	-2.653	0.032	0.320	-1.379	-1.627	0.007
4	A	5	LYS	1	0.908	0.958	2.011	-9.573	-9.388	7.143	-3.219	-4.108	0.029
5	A	6	GLN	0	0.002	0.001	3.173	-5.540	-3.588	0.086	-0.800	-1.237	-0.005
6	A	7	LEU	0	-0.004	0.025	5.231	-0.003	0.111	-0.001	-0.009	-0.103	0.000
7	A	8	VAL	0	0.003	0.001	6.870	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.735	-0.842	7.317	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.058	-0.044	9.046	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.033	-0.023	10.914	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.047	-0.031	11.576	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.023	-0.003	13.262	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.004	0.011	14.845	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.074	-0.043	16.347	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.863	0.927	18.481	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.015	0.018	20.937	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.009	0.012	14.887	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.030	-0.008	18.014	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.031	0.023	11.342	0.028	0.028	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.030	-0.066	15.796	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.922	0.953	17.274	-0.390	-0.390	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.001	-0.005	19.594	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.018	-0.003	22.785	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	25	CYS	0	0.022	0.041	20.900	0.040	0.040	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.063	0.030	23.907	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.060	0.023	23.757	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.037	-0.009	23.192	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.898	0.950	26.561	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.036	0.024	24.232	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.873	0.917	22.413	-0.308	-0.308	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.954	0.981	25.554	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.000	0.007	27.731	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.004	-0.001	22.945	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.909	-0.973	27.446	0.154	0.154	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.878	0.961	29.704	-0.116	-0.116	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.002	-0.003	30.308	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.024	-0.007	26.287	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.017	0.014	29.755	0.005	0.005	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.992	0.967	27.279	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.029	-0.001	25.842	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.894	0.960	25.383	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.029	0.000	22.456	0.009	0.009	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.013	0.013	17.261	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.015	-0.013	18.667	0.037	0.037	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.011	0.003	12.863	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.760	-0.872	16.158	0.421	0.421	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.024	-0.031	12.428	0.030	0.030	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.833	-0.912	15.516	0.437	0.437	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.001	0.005	18.342	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.801	0.898	10.440	-0.847	-0.847	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.006	-0.009	11.484	0.074	0.074	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.743	-0.849	7.569	1.273	1.273	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.035	0.012	8.878	0.401	0.401	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.001	-0.010	10.563	0.124	0.124	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.054	0.028	5.015	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.019	0.009	6.180	0.881	0.881	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.081	-0.057	7.693	-0.187	-0.187	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.832	-0.905	7.495	1.333	1.333	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.029	-0.048	4.641	-0.373	-0.216	-0.001	-0.013	-0.142	0.000
60	A	62	LEU	0	-0.015	-0.012	6.627	-0.612	-0.612	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.043	-0.008	10.061	-0.274	-0.274	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.952	-0.970	6.286	0.864	0.864	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.048	-0.014	9.028	-0.202	-0.202	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.068	-0.051	10.629	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.042	0.031	13.393	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.057	-0.050	14.524	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.898	0.950	11.411	-1.093	-1.093	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.069	-0.008	14.108	0.058	0.058	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.040	0.058	15.361	0.014	0.014	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.012	-0.051	17.563	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.851	0.924	14.147	-0.593	-0.593	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.004	-0.001	16.854	0.014	0.014	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.024	0.004	12.860	0.017	0.017	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.008	-0.005	18.080	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.825	-0.909	20.391	0.054	0.054	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.015	0.017	16.030	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.040	-0.015	15.647	0.015	0.015	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.021	-0.004	15.502	0.024	0.024	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.022	-0.022	17.411	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.051	0.018	19.544	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.005	-0.003	19.773	0.040	0.040	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.046	0.001	20.460	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.871	-0.973	23.429	0.227	0.227	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.821	-0.927	23.696	0.236	0.236	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.018	-0.023	23.113	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.848	-0.911	25.916	0.143	0.143	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.015	0.010	29.073	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.032	-0.023	25.645	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.019	-0.009	29.790	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.832	0.904	31.352	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.000	0.007	31.664	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.065	0.043	34.118	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.937	0.959	29.736	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.025	0.010	25.956	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.890	-0.956	29.074	0.087	0.087	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.030	-0.004	31.196	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	MET	0	-0.028	-0.011	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.013	0.005	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.943	0.969	28.326	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.037	-0.014	28.752	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.025	0.031	25.024	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.004	0.000	26.876	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.059	-0.030	25.580	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.041	-0.033	28.935	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.008	0.003	31.982	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.910	-0.959	35.444	0.051	0.051	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.030	-0.003	35.933	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)