FMO DATABASE

FMODB ID: N9LMQ

Calculation Name: 1CL7-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CL7

Chain ID: I

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-06-26

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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-463932.265556
FMO2-HF: Nuclear repulsion	433058.221695
FMO2-HF: Total energy	-30874.043862
FMO2-MP2: Total energy	-30962.387481

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(I:141:SER)

Summations of interaction energy for fragment #1(I:141: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.
1.133	0.651	6.115	-2.518	-3.112	-0.008

Interaction energy analysis for fragmet #1(I:141:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.020

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	I	143	VAL	0	-0.001	0.011	3.842	0.063	1.470	-0.020	-0.680	-0.706	0.002
4	I	144	THR	0	0.009	0.032	6.745	0.053	0.053	0.000	0.000	0.000	0.000
5	I	145	LEU	0	-0.056	-0.009	9.742	0.002	0.002	0.000	0.000	0.000	0.000
6	I	146	GLY	0	0.055	0.005	12.950	0.083	0.083	0.000	0.000	0.000	0.000
7	I	147	CYS	0	-0.105	-0.039	16.299	-0.030	-0.030	0.000	0.000	0.000	0.000
8	I	148	LEU	0	-0.002	0.004	20.012	0.022	0.022	0.000	0.000	0.000	0.000
9	I	149	VAL	0	0.001	0.018	22.916	-0.016	-0.016	0.000	0.000	0.000	0.000
10	I	150	LYS	1	0.986	0.958	26.017	-0.012	-0.012	0.000	0.000	0.000	0.000
11	I	151	GLY	0	-0.029	-0.004	28.847	-0.008	-0.008	0.000	0.000	0.000	0.000
12	I	152	TYR	0	-0.003	0.018	29.240	-0.004	-0.004	0.000	0.000	0.000	0.000
13	I	153	PHE	0	0.104	0.061	33.630	0.007	0.007	0.000	0.000	0.000	0.000
14	I	154	PRO	0	-0.021	-0.005	36.527	-0.005	-0.005	0.000	0.000	0.000	0.000
15	I	155	GLU	-1	-0.870	-0.924	32.127	0.041	0.041	0.000	0.000	0.000	0.000
16	I	156	PRO	0	0.017	-0.014	31.332	-0.004	-0.004	0.000	0.000	0.000	0.000
17	I	157	VAL	0	0.016	-0.034	27.440	-0.008	-0.008	0.000	0.000	0.000	0.000
18	I	158	THR	0	-0.024	-0.002	27.270	0.007	0.007	0.000	0.000	0.000	0.000
19	I	159	VAL	0	0.001	0.011	21.384	-0.013	-0.013	0.000	0.000	0.000	0.000
20	I	160	THR	0	-0.045	-0.010	22.178	0.017	0.017	0.000	0.000	0.000	0.000
21	I	161	TRP	0	0.045	-0.007	16.285	-0.030	-0.030	0.000	0.000	0.000	0.000
22	I	162	ASN	0	0.024	0.009	15.065	0.008	0.008	0.000	0.000	0.000	0.000
23	I	163	SER	0	-0.002	0.035	19.192	0.001	0.001	0.000	0.000	0.000	0.000
24	I	164	GLY	0	0.020	0.010	21.410	0.017	0.017	0.000	0.000	0.000	0.000
25	I	165	SER	0	-0.094	-0.096	19.009	-0.001	-0.001	0.000	0.000	0.000	0.000
26	I	166	LEU	0	-0.036	-0.004	13.698	-0.043	-0.043	0.000	0.000	0.000	0.000
27	I	167	SER	0	0.036	0.013	16.819	0.022	0.022	0.000	0.000	0.000	0.000
28	I	168	SER	0	-0.033	-0.012	12.511	0.083	0.083	0.000	0.000	0.000	0.000
29	I	169	GLY	0	0.032	0.003	12.628	-0.032	-0.032	0.000	0.000	0.000	0.000
30	I	170	VAL	0	0.063	0.024	13.550	-0.047	-0.047	0.000	0.000	0.000	0.000
31	I	171	HIS	0	-0.076	-0.023	15.392	0.077	0.077	0.000	0.000	0.000	0.000
32	I	172	THR	0	0.019	0.010	18.557	-0.016	-0.016	0.000	0.000	0.000	0.000
33	I	173	PHE	0	-0.043	-0.027	17.997	0.012	0.012	0.000	0.000	0.000	0.000
34	I	174	PRO	0	0.029	-0.011	23.213	-0.018	-0.018	0.000	0.000	0.000	0.000
35	I	175	ALA	0	0.014	0.029	26.909	0.006	0.006	0.000	0.000	0.000	0.000
36	I	176	VAL	0	-0.009	0.004	28.846	0.006	0.006	0.000	0.000	0.000	0.000
37	I	177	LEU	0	0.038	0.002	31.115	-0.008	-0.008	0.000	0.000	0.000	0.000
38	I	178	GLN	0	-0.098	-0.035	29.785	0.004	0.004	0.000	0.000	0.000	0.000
39	I	179	SER	0	-0.019	-0.035	33.140	0.001	0.001	0.000	0.000	0.000	0.000
40	I	180	ASP	-1	-0.829	-0.910	36.971	0.034	0.034	0.000	0.000	0.000	0.000
41	I	181	LEU	0	-0.111	-0.029	34.641	-0.004	-0.004	0.000	0.000	0.000	0.000
42	I	182	TYR	0	0.040	0.017	31.658	0.004	0.004	0.000	0.000	0.000	0.000
43	I	183	THR	0	-0.086	-0.053	26.711	-0.011	-0.011	0.000	0.000	0.000	0.000
44	I	184	LEU	0	0.036	0.035	23.807	0.009	0.009	0.000	0.000	0.000	0.000
45	I	185	SER	0	-0.022	-0.024	20.582	-0.005	-0.005	0.000	0.000	0.000	0.000
46	I	186	SER	0	0.027	0.026	19.518	0.002	0.002	0.000	0.000	0.000	0.000
47	I	187	SER	0	-0.014	-0.004	14.224	-0.032	-0.032	0.000	0.000	0.000	0.000
48	I	188	VAL	0	0.087	0.048	12.937	0.006	0.006	0.000	0.000	0.000	0.000
49	I	189	THR	0	-0.006	-0.012	7.989	0.034	0.034	0.000	0.000	0.000	0.000
50	I	190	VAL	0	0.008	0.009	8.264	0.077	0.077	0.000	0.000	0.000	0.000
51	I	191	PRO	0	0.054	0.017	5.676	-0.389	-0.389	0.000	0.000	0.000	0.000
52	I	192	SER	0	0.003	-0.044	2.157	-0.867	-3.122	6.134	-1.654	-2.224	-0.010
53	I	193	SER	0	0.024	0.006	4.029	0.425	0.791	0.001	-0.184	-0.182	0.000
54	I	194	PRO	0	0.038	0.037	6.442	0.396	0.396	0.000	0.000	0.000	0.000
55	I	195	ARG	1	0.961	1.001	8.247	0.989	0.989	0.000	0.000	0.000	0.000
56	I	196	PRO	0	-0.071	-0.047	7.682	0.207	0.207	0.000	0.000	0.000	0.000
57	I	197	SER	0	-0.052	-0.026	10.144	0.153	0.153	0.000	0.000	0.000	0.000
58	I	198	GLU	-1	-0.934	-0.980	12.407	-0.338	-0.338	0.000	0.000	0.000	0.000
59	I	199	THR	0	-0.050	-0.002	13.824	-0.027	-0.027	0.000	0.000	0.000	0.000
60	I	200	VAL	0	0.059	0.027	12.114	-0.021	-0.021	0.000	0.000	0.000	0.000
61	I	201	THR	0	-0.031	-0.020	15.551	0.015	0.015	0.000	0.000	0.000	0.000
62	I	203	ASN	0	0.035	0.000	20.410	-0.004	-0.004	0.000	0.000	0.000	0.000
63	I	204	VAL	0	0.057	0.028	23.748	0.014	0.014	0.000	0.000	0.000	0.000
64	I	205	ALA	0	-0.024	-0.019	26.388	-0.006	-0.006	0.000	0.000	0.000	0.000
65	I	206	HIS	0	-0.002	0.009	29.912	0.004	0.004	0.000	0.000	0.000	0.000
66	I	207	PRO	0	-0.043	-0.041	32.549	-0.002	-0.002	0.000	0.000	0.000	0.000
67	I	208	ALA	0	0.049	0.053	35.730	-0.002	-0.002	0.000	0.000	0.000	0.000
68	I	209	SER	0	0.016	-0.005	35.675	0.000	0.000	0.000	0.000	0.000	0.000
69	I	210	SER	0	-0.036	-0.013	37.000	-0.005	-0.005	0.000	0.000	0.000	0.000
70	I	211	THR	0	-0.056	-0.016	32.178	-0.006	-0.006	0.000	0.000	0.000	0.000
71	I	212	LYS	1	0.897	0.944	30.321	0.060	0.060	0.000	0.000	0.000	0.000
72	I	213	VAL	0	0.031	0.019	27.073	-0.003	-0.003	0.000	0.000	0.000	0.000
73	I	214	ASP	-1	-0.906	-0.960	23.775	-0.140	-0.140	0.000	0.000	0.000	0.000
74	I	215	LYS	1	0.944	0.970	22.204	0.099	0.099	0.000	0.000	0.000	0.000
75	I	216	LYS	1	1.013	1.026	18.989	0.349	0.349	0.000	0.000	0.000	0.000
76	I	217	ILE	0	-0.014	-0.013	14.036	0.025	0.025	0.000	0.000	0.000	0.000
77	I	218	VAL	0	-0.036	-0.025	16.082	-0.063	-0.063	0.000	0.000	0.000	0.000
78	I	219	PRO	0	0.012	-0.003	13.464	0.052	0.052	0.000	0.000	0.000	0.000
79	I	220	ARG	1	0.925	0.982	15.198	0.219	0.219	0.000	0.000	0.000	0.000
80	I	221	ASP	-1	-0.895	-0.948	15.716	-0.396	-0.396	0.000	0.000	0.000	0.000
81	I	222	CYS	0	-0.025	-0.012	17.231	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:141:SER)