FMO DATABASE

FMODB ID: 98QK2

Calculation Name: 4ZM8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZM8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8MVB6

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	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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-636179.486937
FMO2-HF: Nuclear repulsion	593071.050248
FMO2-HF: Total energy	-43108.436689
FMO2-MP2: Total energy	-43232.569935

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-4.365	-1.15	0.009	-1.333	-1.891	0.004

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.034

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	6	GLY	0	0.030	0.014	3.447	-4.281	-1.585	0.011	-1.274	-1.433	0.004
4	A	7	TYR	0	-0.034	-0.015	4.528	2.555	2.778	0.000	-0.023	-0.200	0.000
5	A	8	SER	0	-0.008	0.022	4.361	-0.637	-0.519	-0.001	-0.020	-0.097	0.000
6	A	9	GLU	-1	-0.819	-0.948	6.170	0.127	0.127	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.864	0.928	7.579	-1.295	-1.295	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.021	-0.009	12.419	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.065	-0.004	15.212	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	13	HIS	0	0.013	-0.003	16.088	0.055	0.055	0.000	0.000	0.000	0.000
11	A	14	GLN	0	0.008	-0.011	17.766	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.023	-0.003	21.060	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.027	-0.007	17.308	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.071	0.020	20.863	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.833	-0.907	19.681	0.313	0.313	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.042	-0.025	14.278	0.023	0.023	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.017	0.021	19.566	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.022	-0.031	23.083	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.003	-0.005	18.115	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.007	0.020	21.616	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.038	0.024	22.852	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.008	0.023	23.274	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.013	0.010	22.282	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.024	-0.023	24.430	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.043	-0.029	26.994	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.026	-0.030	27.159	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.020	-0.004	26.388	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.003	-0.025	28.511	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.005	0.006	31.384	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.052	-0.022	29.071	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.052	-0.006	30.677	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.019	0.021	34.047	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.024	-0.015	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.824	0.888	33.278	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.010	-0.001	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.034	-0.004	38.115	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	PHE	0	-0.010	0.002	33.390	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.824	-0.891	30.495	0.082	0.082	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.010	-0.026	30.082	0.008	0.008	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.023	-0.005	25.217	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.037	-0.001	27.985	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.876	-0.960	23.993	0.128	0.128	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.014	0.002	19.641	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.014	0.012	19.635	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.837	0.904	12.583	-0.213	-0.213	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.013	0.004	13.796	0.009	0.009	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.812	-0.889	9.755	0.374	0.374	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.045	-0.019	9.408	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.055	-0.004	6.832	0.374	0.374	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.023	0.002	6.895	-0.469	-0.469	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.008	0.007	8.088	0.057	0.057	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.008	-0.007	10.046	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.036	0.004	11.626	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.029	0.010	14.377	0.026	0.026	0.000	0.000	0.000	0.000
55	A	58	ASN	0	0.003	-0.007	17.932	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.034	-0.023	17.437	0.010	0.010	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.945	0.974	22.990	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.017	-0.011	24.472	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.016	0.009	28.213	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.024	-0.012	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.942	0.976	32.623	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.005	-0.004	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.023	-0.001	34.654	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.875	-0.929	35.088	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.016	0.003	33.532	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.010	-0.006	35.572	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.139	-0.040	30.899	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.845	-0.908	34.112	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.018	-0.001	30.117	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.074	-0.024	29.895	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.052	-0.032	30.324	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.009	-0.002	24.930	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.028	0.011	25.719	0.006	0.006	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.056	-0.008	26.138	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.843	0.929	25.645	0.087	0.087	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.839	-0.911	28.544	-0.071	-0.071	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.012	-0.003	30.995	0.002	0.002	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.018	0.012	32.771	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.007	-0.011	35.097	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.838	0.908	37.131	0.035	0.035	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.010	-0.002	40.300	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.887	-0.926	43.318	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	87	ALA	0	-0.007	0.000	40.124	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.022	0.007	41.954	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	HIS	0	-0.080	-0.047	39.039	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.946	0.978	35.104	0.027	0.027	0.000	0.000	0.000	0.000
87	A	91	THR	0	0.003	-0.022	36.222	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.158	-0.075	32.317	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.025	0.003	30.017	0.003	0.003	0.000	0.000	0.000	0.000
90	A	94	THR	0	0.006	0.010	25.872	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.019	-0.012	22.325	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.003	0.002	19.130	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.013	0.020	13.227	0.021	0.021	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.811	-0.884	13.998	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.001	-0.008	8.705	0.057	0.057	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.003	-0.021	8.435	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.043	-0.014	4.667	-0.343	-0.165	-0.001	-0.016	-0.161	0.000
98	A	102	GLY	0	0.036	0.033	7.886	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.877	-0.920	8.341	-0.598	-0.598	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.801	0.873	11.604	0.227	0.227	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.038	-0.016	15.256	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.006	-0.007	17.850	0.018	0.018	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.027	0.018	21.616	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	PRO	0	0.039	-0.015	24.326	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.021	-0.024	26.028	0.008	0.008	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.887	-0.918	29.705	0.012	0.012	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.830	-0.903	35.369	0.014	0.014	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.013	-0.013	38.862	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.036	-0.003	41.912	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)