FMO DATABASE

FMODB ID: 7G78K

Calculation Name: 3K1I-C-Xray372

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: 2023-06-20

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	OptHSide
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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-937668.376792
FMO2-HF: Nuclear repulsion	890005.228504
FMO2-HF: Total energy	-47663.148288
FMO2-MP2: Total energy	-47800.870244

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:28:GLN)

Summations of interaction energy for fragment #1(C:28:GLN)

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.
-23.466	-18.79	4.9	-3.683	-5.893	0.032

Interaction energy analysis for fragmet #1(C:28:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.010

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

Sort

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	30	ILE	0	0.034	0.012	3.570	-1.130	0.505	0.001	-0.584	-1.052	0.001
4	C	31	ALA	0	0.000	-0.004	2.426	-1.358	0.029	1.320	-1.042	-1.666	0.005
5	C	32	LYS	1	0.890	0.930	3.400	-2.201	-0.658	0.043	-0.545	-1.041	0.002
6	C	33	PHE	0	0.049	0.021	4.620	-1.451	-1.349	0.000	-0.025	-0.076	0.000
7	C	34	SER	0	-0.011	-0.004	7.601	-0.394	-0.394	0.000	0.000	0.000	0.000
8	C	35	ARG	1	0.914	0.948	2.045	-19.742	-19.733	3.536	-1.487	-2.058	0.024
9	C	36	ASP	-1	-0.820	-0.891	8.341	2.582	2.582	0.000	0.000	0.000	0.000
10	C	37	MET	0	0.045	0.025	10.121	-0.388	-0.388	0.000	0.000	0.000	0.000
11	C	38	LYS	1	0.925	0.982	11.613	-1.433	-1.433	0.000	0.000	0.000	0.000
12	C	39	ASN	0	0.044	0.024	10.709	-0.289	-0.289	0.000	0.000	0.000	0.000
13	C	40	ILE	0	0.032	0.027	13.954	-0.170	-0.170	0.000	0.000	0.000	0.000
14	C	41	ASN	0	-0.042	-0.034	16.074	-0.198	-0.198	0.000	0.000	0.000	0.000
15	C	42	GLU	-1	-0.941	-0.962	17.003	0.719	0.719	0.000	0.000	0.000	0.000
16	C	43	SER	0	-0.025	-0.027	17.368	-0.075	-0.075	0.000	0.000	0.000	0.000
17	C	44	VAL	0	-0.020	-0.011	19.849	-0.072	-0.072	0.000	0.000	0.000	0.000
18	C	45	GLY	0	-0.016	-0.011	21.890	-0.055	-0.055	0.000	0.000	0.000	0.000
19	C	46	ALA	0	0.038	0.023	22.821	-0.046	-0.046	0.000	0.000	0.000	0.000
20	C	47	LEU	0	0.025	0.004	23.166	-0.045	-0.045	0.000	0.000	0.000	0.000
21	C	48	GLN	0	-0.041	-0.020	25.939	-0.042	-0.042	0.000	0.000	0.000	0.000
22	C	49	VAL	0	0.004	0.006	27.610	-0.031	-0.031	0.000	0.000	0.000	0.000
23	C	50	LEU	0	0.031	0.019	28.870	-0.027	-0.027	0.000	0.000	0.000	0.000
24	C	51	GLN	0	0.067	0.046	30.124	-0.033	-0.033	0.000	0.000	0.000	0.000
25	C	52	ILE	0	-0.055	-0.027	31.823	-0.022	-0.022	0.000	0.000	0.000	0.000
26	C	53	ALA	0	0.022	0.014	33.539	-0.017	-0.017	0.000	0.000	0.000	0.000
27	C	54	CYS	0	0.022	0.008	33.549	-0.017	-0.017	0.000	0.000	0.000	0.000
28	C	55	LYS	1	0.931	0.963	33.840	-0.239	-0.239	0.000	0.000	0.000	0.000
29	C	56	LYS	1	0.852	0.936	37.939	-0.171	-0.171	0.000	0.000	0.000	0.000
30	C	57	LEU	0	-0.012	-0.011	38.235	-0.010	-0.010	0.000	0.000	0.000	0.000
31	C	58	PHE	0	0.039	0.035	40.343	-0.008	-0.008	0.000	0.000	0.000	0.000
32	C	59	ASN	0	-0.053	-0.035	41.412	-0.013	-0.013	0.000	0.000	0.000	0.000
33	C	60	LYS	1	0.797	0.893	43.892	-0.131	-0.131	0.000	0.000	0.000	0.000
34	C	61	SER	0	-0.033	-0.026	45.107	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	62	MET	0	0.012	0.011	46.890	-0.005	-0.005	0.000	0.000	0.000	0.000
36	C	63	GLY	0	0.018	0.005	48.843	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	64	LEU	0	-0.031	-0.012	48.945	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	65	GLU	-1	-0.896	-0.968	52.178	0.093	0.093	0.000	0.000	0.000	0.000
39	C	66	ASP	-1	-0.993	-0.980	54.971	0.073	0.073	0.000	0.000	0.000	0.000
40	C	67	LYS	1	0.852	0.936	53.342	-0.089	-0.089	0.000	0.000	0.000	0.000
41	C	68	ASP	-1	-0.823	-0.898	57.050	0.072	0.072	0.000	0.000	0.000	0.000
42	C	69	ALA	0	0.072	0.030	56.949	0.003	0.003	0.000	0.000	0.000	0.000
43	C	70	LEU	0	-0.013	0.008	56.331	0.003	0.003	0.000	0.000	0.000	0.000
44	C	71	GLN	0	-0.011	-0.024	55.296	0.006	0.006	0.000	0.000	0.000	0.000
45	C	72	ALA	0	0.039	0.015	52.848	0.004	0.004	0.000	0.000	0.000	0.000
46	C	73	SER	0	-0.052	-0.040	51.527	0.004	0.004	0.000	0.000	0.000	0.000
47	C	74	ILE	0	-0.012	-0.013	50.913	0.003	0.003	0.000	0.000	0.000	0.000
48	C	75	ILE	0	-0.007	-0.004	47.886	0.005	0.005	0.000	0.000	0.000	0.000
49	C	76	LYS	1	0.867	0.914	47.100	-0.089	-0.089	0.000	0.000	0.000	0.000
50	C	77	GLN	0	-0.036	-0.002	46.144	0.001	0.001	0.000	0.000	0.000	0.000
51	C	78	GLU	-1	-0.816	-0.909	44.119	0.138	0.138	0.000	0.000	0.000	0.000
52	C	79	LEU	0	-0.044	-0.023	42.928	0.008	0.008	0.000	0.000	0.000	0.000
53	C	80	ARG	1	0.884	0.929	41.331	-0.108	-0.108	0.000	0.000	0.000	0.000
54	C	81	GLU	-1	-0.893	-0.928	40.388	0.129	0.129	0.000	0.000	0.000	0.000
55	C	82	ILE	0	-0.069	-0.034	37.686	0.010	0.010	0.000	0.000	0.000	0.000
56	C	83	VAL	0	0.010	0.002	36.398	0.012	0.012	0.000	0.000	0.000	0.000
57	C	84	GLU	-1	-0.905	-0.962	35.520	0.144	0.144	0.000	0.000	0.000	0.000
58	C	85	ASN	0	-0.069	-0.035	35.861	0.004	0.004	0.000	0.000	0.000	0.000
59	C	86	CYS	0	-0.133	-0.023	32.363	0.018	0.018	0.000	0.000	0.000	0.000
60	C	87	GLN	0	0.030	0.006	28.899	0.018	0.018	0.000	0.000	0.000	0.000
61	C	88	PHE	0	0.007	-0.006	21.561	0.000	0.000	0.000	0.000	0.000	0.000
62	C	89	LEU	0	-0.019	-0.010	20.442	0.001	0.001	0.000	0.000	0.000	0.000
63	C	90	ALA	0	-0.042	-0.016	24.664	0.000	0.000	0.000	0.000	0.000	0.000
64	C	91	SER	0	0.018	0.020	25.110	-0.021	-0.021	0.000	0.000	0.000	0.000
65	C	92	PRO	0	0.000	-0.010	27.122	0.005	0.005	0.000	0.000	0.000	0.000
66	C	93	LEU	0	0.020	-0.005	26.348	0.028	0.028	0.000	0.000	0.000	0.000
67	C	94	PHE	0	0.041	0.019	29.243	0.007	0.007	0.000	0.000	0.000	0.000
68	C	95	ASP	-1	-0.827	-0.904	31.384	0.182	0.182	0.000	0.000	0.000	0.000
69	C	96	THR	0	-0.039	-0.026	25.766	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	97	GLN	0	-0.054	-0.031	23.870	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	98	LEU	0	-0.015	0.007	23.070	0.035	0.035	0.000	0.000	0.000	0.000
72	C	99	ASN	0	0.045	0.026	18.982	-0.056	-0.056	0.000	0.000	0.000	0.000
73	C	100	ILE	0	0.006	0.000	17.939	0.046	0.046	0.000	0.000	0.000	0.000
74	C	101	ALA	0	-0.018	0.009	14.031	-0.041	-0.041	0.000	0.000	0.000	0.000
75	C	102	ILE	0	-0.007	-0.031	16.009	0.063	0.063	0.000	0.000	0.000	0.000
76	C	103	ASN	0	-0.027	-0.021	13.976	-0.025	-0.025	0.000	0.000	0.000	0.000
77	C	104	ASP	-1	-0.969	-0.977	11.292	0.692	0.692	0.000	0.000	0.000	0.000
78	C	105	GLU	-1	-0.901	-0.944	13.872	0.355	0.355	0.000	0.000	0.000	0.000
79	C	106	ILE	0	-0.079	-0.027	15.469	0.109	0.109	0.000	0.000	0.000	0.000
80	C	107	PHE	0	0.033	0.019	18.747	-0.065	-0.065	0.000	0.000	0.000	0.000
81	C	108	SER	0	-0.016	-0.047	21.669	0.042	0.042	0.000	0.000	0.000	0.000
82	C	109	MET	0	-0.029	-0.001	23.645	-0.021	-0.021	0.000	0.000	0.000	0.000
83	C	110	ILE	0	-0.015	0.003	26.756	0.015	0.015	0.000	0.000	0.000	0.000
84	C	111	VAL	0	-0.011	-0.006	29.366	-0.010	-0.010	0.000	0.000	0.000	0.000
85	C	112	VAL	0	0.021	0.009	32.459	0.001	0.001	0.000	0.000	0.000	0.000
86	C	113	ASN	0	0.034	-0.025	35.061	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	114	PRO	0	-0.010	0.002	36.976	-0.008	-0.008	0.000	0.000	0.000	0.000
88	C	115	LEU	0	-0.042	-0.022	39.892	-0.007	-0.007	0.000	0.000	0.000	0.000
89	C	116	ASP	-1	-0.908	-0.941	41.128	0.121	0.121	0.000	0.000	0.000	0.000
90	C	117	LEU	0	-0.049	-0.027	41.517	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	118	LEU	0	-0.017	0.000	44.750	0.000	0.000	0.000	0.000	0.000	0.000
92	C	119	GLU	-1	-0.846	-0.916	47.218	0.090	0.090	0.000	0.000	0.000	0.000
93	C	120	ASN	0	-0.006	0.013	48.402	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	121	VAL	0	0.070	0.021	47.885	0.005	0.005	0.000	0.000	0.000	0.000
95	C	122	GLY	0	0.026	0.023	47.445	0.005	0.005	0.000	0.000	0.000	0.000
96	C	123	GLU	-1	-0.938	-0.991	45.426	0.105	0.105	0.000	0.000	0.000	0.000
97	C	124	PHE	0	-0.045	-0.005	41.999	0.007	0.007	0.000	0.000	0.000	0.000
98	C	125	GLN	0	-0.049	-0.042	42.402	0.009	0.009	0.000	0.000	0.000	0.000
99	C	126	ALA	0	0.041	0.011	42.194	0.008	0.008	0.000	0.000	0.000	0.000
100	C	127	TYR	0	-0.010	0.020	35.744	0.010	0.010	0.000	0.000	0.000	0.000
101	C	128	LEU	0	-0.023	-0.012	37.603	0.013	0.013	0.000	0.000	0.000	0.000
102	C	129	GLU	-1	-0.905	-0.955	37.084	0.160	0.160	0.000	0.000	0.000	0.000
103	C	130	GLU	-1	-0.900	-0.948	36.610	0.169	0.169	0.000	0.000	0.000	0.000
104	C	131	LYS	1	0.821	0.900	31.589	-0.207	-0.207	0.000	0.000	0.000	0.000
105	C	132	LEU	0	-0.078	-0.048	32.796	0.019	0.019	0.000	0.000	0.000	0.000
106	C	133	ASN	0	-0.090	-0.060	33.379	0.018	0.018	0.000	0.000	0.000	0.000
107	C	134	GLU	-1	-0.769	-0.867	29.498	0.252	0.252	0.000	0.000	0.000	0.000
108	C	135	ILE	0	-0.003	-0.002	27.959	0.021	0.021	0.000	0.000	0.000	0.000
109	C	136	LYS	1	0.828	0.908	28.269	-0.203	-0.203	0.000	0.000	0.000	0.000
110	C	137	GLU	-1	-0.840	-0.912	29.439	0.249	0.249	0.000	0.000	0.000	0.000
111	C	138	LEU	0	0.013	0.027	22.863	0.015	0.015	0.000	0.000	0.000	0.000
112	C	139	LEU	0	-0.052	-0.036	24.124	0.036	0.036	0.000	0.000	0.000	0.000
113	C	140	GLY	0	0.004	-0.006	24.755	0.026	0.026	0.000	0.000	0.000	0.000
114	C	141	TYR	0	0.023	0.013	22.755	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	142	LEU	0	-0.013	0.000	18.277	0.030	0.030	0.000	0.000	0.000	0.000
116	C	143	SER	0	-0.052	-0.050	21.069	0.032	0.032	0.000	0.000	0.000	0.000
117	C	144	GLU	-1	-0.971	-0.970	23.552	0.293	0.293	0.000	0.000	0.000	0.000
118	C	145	SER	0	-0.044	-0.005	18.742	-0.008	-0.008	0.000	0.000	0.000	0.000
119	C	146	LEU	0	-0.128	-0.052	17.461	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:28:GLN)