FMO DATABASE

FMODB ID: LJ2Z9

Calculation Name: 4QKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QKV

Chain ID: A

ChEMBL ID:

UniProt ID: O54724

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-440825.807505
FMO2-HF: Nuclear repulsion	402868.03556
FMO2-HF: Total energy	-37957.771946
FMO2-MP2: Total energy	-38070.062842

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:46:ILE)

Summations of interaction energy for fragment #1(A:46:ILE)

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.
-10.775	-2.567	3.003	-3.904	-7.308	-0.017

Interaction energy analysis for fragmet #1(A:46:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.017

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	A	48	SER	0	-0.011	0.012	2.605	-4.250	-0.474	0.310	-1.764	-2.322	0.000
4	A	49	ASP	-1	-0.865	-0.925	3.352	-3.235	-2.532	0.036	-0.379	-0.360	-0.003
5	A	50	GLN	0	0.067	0.014	6.060	-0.298	-0.298	0.000	0.000	0.000	0.000
6	A	51	VAL	0	-0.004	0.000	2.563	-0.955	-0.112	0.804	-0.286	-1.361	0.000
7	A	52	ASN	0	-0.001	-0.011	2.672	-3.231	-0.895	0.787	-1.173	-1.951	-0.011
8	A	53	GLY	0	0.053	0.033	4.693	0.328	0.404	-0.001	-0.007	-0.068	0.000
9	A	54	VAL	0	0.001	0.001	6.879	0.209	0.209	0.000	0.000	0.000	0.000
10	A	55	LEU	0	-0.028	-0.014	2.447	-0.548	-0.074	1.067	-0.295	-1.246	-0.003
11	A	56	VAL	0	0.017	0.009	6.443	0.339	0.339	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.010	0.010	9.295	0.216	0.216	0.000	0.000	0.000	0.000
13	A	58	SER	0	-0.012	-0.007	9.016	0.128	0.128	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.047	-0.032	7.783	0.128	0.128	0.000	0.000	0.000	0.000
15	A	60	LEU	0	-0.002	-0.009	11.569	0.122	0.122	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.900	-0.945	14.229	-0.404	-0.404	0.000	0.000	0.000	0.000
17	A	62	LYS	1	0.919	0.957	12.807	0.662	0.662	0.000	0.000	0.000	0.000
18	A	63	ILE	0	-0.042	-0.025	13.878	0.053	0.053	0.000	0.000	0.000	0.000
19	A	64	ILE	0	0.047	0.022	17.378	0.046	0.046	0.000	0.000	0.000	0.000
20	A	65	GLY	0	0.038	0.035	19.538	0.036	0.036	0.000	0.000	0.000	0.000
21	A	66	ALA	0	-0.042	-0.028	20.032	0.035	0.035	0.000	0.000	0.000	0.000
22	A	67	VAL	0	-0.003	-0.007	21.340	0.029	0.029	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.861	-0.926	23.495	-0.250	-0.250	0.000	0.000	0.000	0.000
24	A	69	GLN	0	-0.052	-0.023	25.047	0.034	0.034	0.000	0.000	0.000	0.000
25	A	70	ILE	0	-0.020	-0.013	23.808	0.020	0.020	0.000	0.000	0.000	0.000
26	A	71	GLN	0	0.016	0.004	26.482	0.025	0.025	0.000	0.000	0.000	0.000
27	A	72	LEU	0	-0.001	0.014	29.242	0.016	0.016	0.000	0.000	0.000	0.000
28	A	73	THR	0	-0.060	-0.039	29.899	0.015	0.015	0.000	0.000	0.000	0.000
29	A	74	GLN	0	-0.029	-0.025	30.325	0.001	0.001	0.000	0.000	0.000	0.000
30	A	75	ALA	0	0.044	0.026	33.179	0.009	0.009	0.000	0.000	0.000	0.000
31	A	76	GLN	0	-0.015	0.007	34.399	0.016	0.016	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.051	-0.037	33.588	0.008	0.008	0.000	0.000	0.000	0.000
33	A	78	GLU	-1	-0.916	-0.949	36.778	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	79	GLU	-1	-0.917	-0.955	39.534	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	80	ARG	1	0.873	0.921	38.784	0.109	0.109	0.000	0.000	0.000	0.000
36	A	81	GLN	0	-0.041	-0.026	39.732	0.004	0.004	0.000	0.000	0.000	0.000
37	A	82	ALA	0	0.013	0.025	43.242	0.005	0.005	0.000	0.000	0.000	0.000
38	A	83	GLU	-1	-0.924	-0.966	44.900	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	84	MET	0	-0.036	-0.026	45.966	0.004	0.004	0.000	0.000	0.000	0.000
40	A	85	GLU	-1	-0.934	-0.952	47.654	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.033	0.019	49.484	0.004	0.004	0.000	0.000	0.000	0.000
42	A	87	ALA	0	-0.003	-0.002	50.759	0.003	0.003	0.000	0.000	0.000	0.000
43	A	88	VAL	0	0.017	-0.009	49.819	0.004	0.004	0.000	0.000	0.000	0.000
44	A	89	GLN	0	-0.025	-0.003	52.837	0.005	0.005	0.000	0.000	0.000	0.000
45	A	90	SER	0	0.030	0.020	55.399	0.003	0.003	0.000	0.000	0.000	0.000
46	A	91	ILE	0	-0.007	0.006	53.527	0.003	0.003	0.000	0.000	0.000	0.000
47	A	92	GLN	0	-0.006	-0.005	56.529	0.004	0.004	0.000	0.000	0.000	0.000
48	A	93	GLY	0	-0.023	-0.015	58.510	0.002	0.002	0.000	0.000	0.000	0.000
49	A	94	GLU	-1	-0.998	-1.000	60.254	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	95	LEU	0	0.033	0.012	59.220	0.002	0.002	0.000	0.000	0.000	0.000
51	A	96	SER	0	-0.001	-0.009	62.349	0.002	0.002	0.000	0.000	0.000	0.000
52	A	97	LYS	1	0.904	0.949	64.276	0.041	0.041	0.000	0.000	0.000	0.000
53	A	98	LEU	0	0.064	0.035	64.776	0.002	0.002	0.000	0.000	0.000	0.000
54	A	99	GLY	0	0.019	0.012	66.324	0.001	0.001	0.000	0.000	0.000	0.000
55	A	100	LYS	1	0.912	0.954	66.148	0.037	0.037	0.000	0.000	0.000	0.000
56	A	101	ALA	0	0.023	0.018	70.082	0.001	0.001	0.000	0.000	0.000	0.000
57	A	102	HIS	0	0.042	0.010	70.326	0.001	0.001	0.000	0.000	0.000	0.000
58	A	103	ALA	0	0.007	0.015	72.013	0.001	0.001	0.000	0.000	0.000	0.000
59	A	104	THR	0	-0.001	-0.005	73.720	0.001	0.001	0.000	0.000	0.000	0.000
60	A	105	THR	0	-0.004	0.007	75.017	0.001	0.001	0.000	0.000	0.000	0.000
61	A	106	SER	0	0.035	0.009	74.742	0.001	0.001	0.000	0.000	0.000	0.000
62	A	107	ASN	0	-0.011	-0.004	76.844	0.001	0.001	0.000	0.000	0.000	0.000
63	A	108	THR	0	0.015	0.006	79.461	0.001	0.001	0.000	0.000	0.000	0.000
64	A	109	VAL	0	0.014	0.007	78.874	0.001	0.001	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.021	0.000	80.650	0.001	0.001	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.918	0.951	82.449	0.022	0.022	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.022	-0.020	83.652	0.001	0.001	0.000	0.000	0.000	0.000
68	A	113	LEU	0	0.014	-0.003	82.567	0.001	0.001	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.890	-0.941	86.114	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	115	LYS	1	0.836	0.910	88.307	0.019	0.019	0.000	0.000	0.000	0.000
71	A	116	VAL	0	0.054	0.040	88.436	0.000	0.000	0.000	0.000	0.000	0.000
72	A	117	ARG	1	0.927	0.959	88.779	0.015	0.015	0.000	0.000	0.000	0.000
73	A	118	LYS	1	1.025	1.013	92.404	0.016	0.016	0.000	0.000	0.000	0.000
74	A	119	VAL	0	0.029	0.018	94.281	0.000	0.000	0.000	0.000	0.000	0.000
75	A	120	SER	0	-0.039	-0.026	94.058	0.000	0.000	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.026	0.024	96.128	0.000	0.000	0.000	0.000	0.000	0.000
77	A	122	ASN	0	0.023	0.005	98.262	0.000	0.000	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.023	0.013	98.386	0.000	0.000	0.000	0.000	0.000	0.000
79	A	124	LYS	1	0.924	0.962	98.306	0.013	0.013	0.000	0.000	0.000	0.000
80	A	125	THR	0	0.017	0.021	101.657	0.000	0.000	0.000	0.000	0.000	0.000
81	A	126	VAL	0	0.024	0.021	103.822	0.000	0.000	0.000	0.000	0.000	0.000
82	A	127	ARG	1	0.816	0.864	103.036	0.011	0.011	0.000	0.000	0.000	0.000
83	A	128	GLY	0	0.027	0.021	105.251	0.000	0.000	0.000	0.000	0.000	0.000
84	A	129	SER	0	-0.082	-0.051	106.959	0.000	0.000	0.000	0.000	0.000	0.000
85	A	130	LEU	0	0.047	0.033	107.491	0.000	0.000	0.000	0.000	0.000	0.000
86	A	131	GLU	-1	-0.754	-0.863	107.157	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	132	ARG	1	0.903	0.972	108.672	0.010	0.010	0.000	0.000	0.000	0.000
88	A	133	GLN	0	0.040	0.017	112.601	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	ALA	0	0.030	0.022	113.263	0.000	0.000	0.000	0.000	0.000	0.000
90	A	135	GLY	0	-0.003	-0.007	115.115	0.000	0.000	0.000	0.000	0.000	0.000
91	A	136	GLN	0	-0.039	-0.041	116.674	0.000	0.000	0.000	0.000	0.000	0.000
92	A	137	ILE	0	0.057	0.042	116.896	0.000	0.000	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.991	1.011	118.868	0.008	0.008	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.841	0.897	120.347	0.008	0.008	0.000	0.000	0.000	0.000
95	A	140	LEU	0	-0.008	-0.004	122.722	0.000	0.000	0.000	0.000	0.000	0.000
96	A	141	GLU	-1	-0.920	-0.958	121.304	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.052	-0.035	123.927	0.000	0.000	0.000	0.000	0.000	0.000
98	A	143	ASN	0	-0.081	-0.034	126.266	0.000	0.000	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-1.001	-1.005	127.965	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	145	ALA	0	-0.032	-0.032	128.289	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	GLU	-1	-0.981	-0.940	130.213	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ILE)