FMO DATABASE

FMODB ID: M366Z

Calculation Name: 3K1I-C-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1I

Chain ID: C

ChEMBL ID:

UniProt ID: O25709

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	121
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-942087.336075
FMO2-HF: Nuclear repulsion	894254.600124
FMO2-HF: Total energy	-47832.735951
FMO2-MP2: Total energy	-47971.03631

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(C:27:ACE )

Summations of interaction energy for fragment #1(C:27:ACE )

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.
1.42	2.719	-0.005	-0.573	-0.721	-0.001

Interaction energy analysis for fragmet #1(C:27:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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	C	29	GLN	0	0.089	0.046	3.837	0.300	1.458	-0.006	-0.553	-0.600	-0.001
4	C	30	ILE	0	0.038	0.019	4.040	-0.109	0.032	0.001	-0.020	-0.121	0.000
5	C	31	ALA	0	0.004	-0.003	4.859	0.147	0.147	0.000	0.000	0.000	0.000
6	C	32	LYS	1	0.886	0.951	6.736	0.594	0.594	0.000	0.000	0.000	0.000
7	C	33	PHE	0	0.073	0.033	8.890	0.133	0.133	0.000	0.000	0.000	0.000
8	C	34	SER	0	-0.030	-0.013	9.414	0.068	0.068	0.000	0.000	0.000	0.000
9	C	35	ARG	1	0.948	0.964	8.800	0.870	0.870	0.000	0.000	0.000	0.000
10	C	36	ASP	-1	-0.857	-0.931	12.786	-0.349	-0.349	0.000	0.000	0.000	0.000
11	C	37	MET	0	0.042	0.025	14.376	0.033	0.033	0.000	0.000	0.000	0.000
12	C	38	LYS	1	0.908	0.962	14.651	0.213	0.213	0.000	0.000	0.000	0.000
13	C	39	ASN	0	0.047	0.029	16.403	0.030	0.030	0.000	0.000	0.000	0.000
14	C	40	ILE	0	0.038	0.025	18.479	0.019	0.019	0.000	0.000	0.000	0.000
15	C	41	ASN	0	-0.026	-0.018	18.868	0.023	0.023	0.000	0.000	0.000	0.000
16	C	42	GLU	-1	-0.932	-0.966	21.514	-0.124	-0.124	0.000	0.000	0.000	0.000
17	C	43	SER	0	-0.026	-0.016	22.902	0.007	0.007	0.000	0.000	0.000	0.000
18	C	44	VAL	0	-0.019	-0.009	23.949	0.009	0.009	0.000	0.000	0.000	0.000
19	C	45	GLY	0	-0.007	-0.007	26.057	0.007	0.007	0.000	0.000	0.000	0.000
20	C	46	ALA	0	0.031	0.021	27.596	0.005	0.005	0.000	0.000	0.000	0.000
21	C	47	LEU	0	0.033	0.008	27.879	0.007	0.007	0.000	0.000	0.000	0.000
22	C	48	GLN	0	-0.036	-0.018	29.594	0.007	0.007	0.000	0.000	0.000	0.000
23	C	49	VAL	0	-0.003	0.005	31.645	0.005	0.005	0.000	0.000	0.000	0.000
24	C	50	LEU	0	0.030	0.016	33.787	0.004	0.004	0.000	0.000	0.000	0.000
25	C	51	GLN	0	0.041	0.016	34.400	0.003	0.003	0.000	0.000	0.000	0.000
26	C	52	ILE	0	-0.070	-0.035	36.140	0.004	0.004	0.000	0.000	0.000	0.000
27	C	53	ALA	0	0.014	0.008	38.216	0.003	0.003	0.000	0.000	0.000	0.000
28	C	54	CYS	0	0.031	0.012	38.896	0.002	0.002	0.000	0.000	0.000	0.000
29	C	55	LYS	1	0.958	0.992	38.350	0.029	0.029	0.000	0.000	0.000	0.000
30	C	56	LYS	1	0.836	0.921	42.343	0.029	0.029	0.000	0.000	0.000	0.000
31	C	57	LEU	0	-0.004	-0.007	43.213	0.002	0.002	0.000	0.000	0.000	0.000
32	C	58	PHE	0	0.044	0.038	45.185	0.001	0.001	0.000	0.000	0.000	0.000
33	C	59	ASN	0	-0.001	0.025	45.785	0.002	0.002	0.000	0.000	0.000	0.000
34	C	60	LYS	1	0.828	0.936	48.543	0.023	0.023	0.000	0.000	0.000	0.000
35	C	61	SER	0	-0.039	-0.058	49.961	0.001	0.001	0.000	0.000	0.000	0.000
36	C	62	MET	0	0.024	0.013	50.864	0.001	0.001	0.000	0.000	0.000	0.000
37	C	63	GLY	0	0.013	0.005	53.544	0.001	0.001	0.000	0.000	0.000	0.000
38	C	64	LEU	0	-0.050	-0.022	54.198	0.000	0.000	0.000	0.000	0.000	0.000
39	C	65	GLU	-1	-0.917	-0.978	57.265	-0.018	-0.018	0.000	0.000	0.000	0.000
40	C	66	ASP	-1	-0.961	-0.962	60.206	-0.013	-0.013	0.000	0.000	0.000	0.000
41	C	67	LYS	1	0.865	0.945	57.999	0.016	0.016	0.000	0.000	0.000	0.000
42	C	68	ASP	-1	-0.854	-0.931	62.076	-0.014	-0.014	0.000	0.000	0.000	0.000
43	C	69	ALA	0	0.045	0.016	62.250	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	70	LEU	0	-0.002	-0.005	61.812	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	71	GLN	0	0.013	0.002	60.334	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	72	ALA	0	0.053	0.019	58.144	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	73	SER	0	-0.042	-0.018	56.952	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	74	ILE	0	-0.007	-0.002	55.939	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	75	ILE	0	-0.029	-0.022	53.063	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	76	LYS	1	0.974	0.986	52.375	0.021	0.021	0.000	0.000	0.000	0.000
51	C	77	GLN	0	-0.048	-0.008	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	78	GLU	-1	-0.861	-0.958	47.933	-0.027	-0.027	0.000	0.000	0.000	0.000
53	C	79	LEU	0	-0.038	-0.022	48.197	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	80	ARG	1	0.988	0.985	46.808	0.027	0.027	0.000	0.000	0.000	0.000
55	C	81	GLU	-1	-0.928	-0.951	46.010	-0.029	-0.029	0.000	0.000	0.000	0.000
56	C	82	ILE	0	-0.083	-0.041	42.816	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	83	VAL	0	-0.012	-0.014	42.092	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	84	GLU	-1	-0.973	-0.993	41.200	-0.038	-0.038	0.000	0.000	0.000	0.000
59	C	85	ASN	0	-0.016	0.001	41.167	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	86	CYS	0	-0.134	-0.028	37.491	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	87	GLN	0	0.042	0.017	33.828	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	88	PHE	0	-0.004	-0.011	26.542	0.003	0.003	0.000	0.000	0.000	0.000
63	C	89	LEU	0	-0.019	-0.012	25.377	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	90	ALA	0	-0.046	-0.019	29.673	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	91	SER	0	-0.013	0.003	30.813	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	92	PRO	0	0.025	0.002	32.948	0.002	0.002	0.000	0.000	0.000	0.000
67	C	93	LEU	0	0.029	-0.004	31.695	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	94	PHE	0	0.027	0.016	35.099	0.000	0.000	0.000	0.000	0.000	0.000
69	C	95	ASP	-1	-0.841	-0.915	37.674	-0.049	-0.049	0.000	0.000	0.000	0.000
70	C	96	THR	0	-0.039	-0.026	32.154	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	97	GLN	0	-0.071	-0.038	30.575	0.001	0.001	0.000	0.000	0.000	0.000
72	C	98	LEU	0	-0.003	0.007	29.293	-0.007	-0.007	0.000	0.000	0.000	0.000
73	C	99	ASN	0	0.063	0.044	25.508	0.010	0.010	0.000	0.000	0.000	0.000
74	C	100	ILE	0	0.013	0.004	23.163	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	101	ALA	0	-0.026	0.004	19.643	0.002	0.002	0.000	0.000	0.000	0.000
76	C	102	ILE	0	-0.002	-0.026	20.883	0.001	0.001	0.000	0.000	0.000	0.000
77	C	103	ASN	0	-0.027	-0.021	18.709	0.009	0.009	0.000	0.000	0.000	0.000
78	C	104	ASP	-1	-0.972	-0.974	17.039	-0.183	-0.183	0.000	0.000	0.000	0.000
79	C	105	GLU	-1	-0.929	-0.961	19.514	-0.091	-0.091	0.000	0.000	0.000	0.000
80	C	106	ILE	0	-0.054	-0.018	22.162	-0.011	-0.011	0.000	0.000	0.000	0.000
81	C	107	PHE	0	0.031	0.019	24.752	0.009	0.009	0.000	0.000	0.000	0.000
82	C	108	SER	0	-0.018	-0.053	27.536	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	109	MET	0	-0.010	0.003	29.802	0.006	0.006	0.000	0.000	0.000	0.000
84	C	110	ILE	0	-0.021	0.004	32.960	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	111	VAL	0	-0.034	-0.019	35.635	0.003	0.003	0.000	0.000	0.000	0.000
86	C	112	VAL	0	0.028	0.011	38.505	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	113	ASN	0	0.037	-0.013	41.390	0.004	0.004	0.000	0.000	0.000	0.000
88	C	114	PRO	0	-0.009	0.014	42.933	0.001	0.001	0.000	0.000	0.000	0.000
89	C	115	LEU	0	-0.061	-0.040	45.869	0.002	0.002	0.000	0.000	0.000	0.000
90	C	116	ASP	-1	-0.886	-0.940	47.237	-0.034	-0.034	0.000	0.000	0.000	0.000
91	C	117	LEU	0	-0.056	-0.014	47.650	0.001	0.001	0.000	0.000	0.000	0.000
92	C	118	LEU	0	-0.026	-0.015	50.434	0.001	0.001	0.000	0.000	0.000	0.000
93	C	119	GLU	-1	-0.920	-0.974	53.089	-0.022	-0.022	0.000	0.000	0.000	0.000
94	C	120	ASN	0	-0.025	0.001	54.172	0.002	0.002	0.000	0.000	0.000	0.000
95	C	121	VAL	0	0.048	0.010	53.454	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	122	GLY	0	0.020	0.012	52.826	0.000	0.000	0.000	0.000	0.000	0.000
97	C	123	GLU	-1	-0.939	-0.991	51.386	-0.026	-0.026	0.000	0.000	0.000	0.000
98	C	124	PHE	0	-0.039	-0.007	47.591	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	125	GLN	0	-0.046	-0.033	47.875	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	126	ALA	0	0.049	0.014	47.318	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	127	TYR	0	0.056	0.042	41.442	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	128	LEU	0	-0.041	-0.015	43.106	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	129	GLU	-1	-0.923	-0.962	42.173	-0.024	-0.024	0.000	0.000	0.000	0.000
104	C	130	GLU	-1	-0.918	-0.953	42.208	-0.034	-0.034	0.000	0.000	0.000	0.000
105	C	131	LYS	1	0.847	0.923	37.847	0.045	0.045	0.000	0.000	0.000	0.000
106	C	132	LEU	0	-0.081	-0.045	37.895	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	133	ASN	0	-0.057	-0.041	37.935	0.000	0.000	0.000	0.000	0.000	0.000
108	C	134	GLU	-1	-0.819	-0.902	35.466	-0.050	-0.050	0.000	0.000	0.000	0.000
109	C	135	ILE	0	-0.011	0.002	32.825	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	136	LYS	1	0.905	0.953	32.676	0.023	0.023	0.000	0.000	0.000	0.000
111	C	137	GLU	-1	-0.919	-0.965	33.260	-0.031	-0.031	0.000	0.000	0.000	0.000
112	C	138	LEU	0	0.034	0.034	28.600	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	139	LEU	0	-0.078	-0.042	28.491	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	140	GLY	0	-0.016	-0.017	28.260	0.000	0.000	0.000	0.000	0.000	0.000
115	C	141	TYR	0	0.035	0.022	27.573	0.004	0.004	0.000	0.000	0.000	0.000
116	C	142	LEU	0	-0.007	0.005	21.887	-0.003	-0.003	0.000	0.000	0.000	0.000
117	C	143	SER	0	-0.044	-0.052	24.200	0.001	0.001	0.000	0.000	0.000	0.000
118	C	144	GLU	-1	-0.974	-0.974	25.891	-0.020	-0.020	0.000	0.000	0.000	0.000
119	C	145	SER	0	-0.032	-0.009	22.299	0.005	0.005	0.000	0.000	0.000	0.000
120	C	146	LEU	0	-0.132	-0.048	19.806	0.001	0.001	0.000	0.000	0.000	0.000
121	C	147	NME	0	-0.017	-0.001	22.106	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:27:ACE )