FMO DATABASE

FMODB ID: MNZJZ

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	OptAll
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	-636322.964199
FMO2-HF: Nuclear repulsion	593214.137085
FMO2-HF: Total energy	-43108.827114
FMO2-MP2: Total energy	-43233.009164

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.
-4.057	-0.764	0	-1.418	-1.874	0.002

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 : -0.024 / q_NPA : -0.029

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	0.028	0.021	3.525	-3.851	-1.060	0.002	-1.372	-1.421	0.002
4	A	7	TYR	0	-0.029	-0.017	4.518	2.548	2.745	0.000	-0.018	-0.179	0.000
5	A	8	SER	0	-0.031	0.001	4.885	-0.597	-0.509	-0.001	-0.008	-0.079	0.000
6	A	9	GLU	-1	-0.765	-0.913	6.450	0.187	0.187	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.813	0.890	7.333	-1.273	-1.273	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.002	0.028	12.590	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.057	-0.026	15.473	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	13	HIS	0	-0.007	-0.005	16.245	0.050	0.050	0.000	0.000	0.000	0.000
11	A	14	GLN	0	0.003	-0.027	18.145	0.021	0.021	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.014	0.006	21.150	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.007	0.005	17.146	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.044	0.005	20.845	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.826	-0.896	19.866	0.303	0.303	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.051	-0.029	14.110	0.021	0.021	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.020	0.017	19.605	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.034	-0.030	23.280	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.007	-0.005	18.316	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.005	0.019	21.427	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.055	0.027	22.747	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.000	0.027	23.337	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.018	0.017	22.395	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.018	-0.020	24.535	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.023	-0.013	26.869	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.012	-0.022	27.165	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.010	0.007	26.440	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.003	-0.014	28.549	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.023	-0.015	31.482	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.080	-0.038	29.011	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.062	-0.018	30.348	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.024	0.009	34.276	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.034	-0.025	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.792	0.894	33.596	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.004	-0.016	38.179	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.015	0.010	38.021	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.003	0.004	33.345	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.828	-0.899	30.388	0.081	0.081	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.009	-0.027	29.729	0.008	0.008	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.025	-0.009	24.786	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.015	0.004	27.547	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.845	-0.924	23.859	0.114	0.114	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.021	-0.007	19.515	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.017	0.004	20.303	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.820	0.913	12.741	-0.177	-0.177	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.001	-0.003	13.817	0.010	0.010	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.813	-0.887	9.930	0.272	0.272	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.062	-0.033	9.358	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.068	0.016	6.702	0.331	0.331	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.015	0.001	6.419	-0.502	-0.502	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.002	0.001	7.823	0.035	0.035	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.002	-0.005	9.996	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.020	0.003	11.265	0.010	0.010	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.031	-0.001	14.019	0.022	0.022	0.000	0.000	0.000	0.000
55	A	58	ASN	0	0.013	-0.003	17.576	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.023	-0.030	17.075	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.945	0.976	22.687	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.028	-0.008	24.351	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.003	-0.006	27.966	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.024	-0.014	27.993	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.898	0.934	32.628	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.018	0.006	32.316	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.015	-0.002	34.728	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.840	-0.919	35.071	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.003	-0.003	33.790	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.009	-0.005	35.831	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.142	-0.014	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.830	-0.910	34.366	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.003	0.001	30.575	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.052	-0.018	30.274	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.060	-0.034	30.636	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.006	-0.013	25.097	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.022	0.010	26.105	0.005	0.005	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.015	-0.028	26.125	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.872	0.921	25.784	0.075	0.075	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.832	-0.896	28.679	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.020	-0.013	31.471	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.037	0.020	32.681	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.001	-0.005	34.895	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.811	0.882	37.022	0.030	0.030	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.019	-0.016	40.477	0.002	0.002	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.853	-0.914	43.406	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.002	0.018	39.873	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.032	0.009	41.867	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	HIS	0	-0.056	-0.038	38.839	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.923	0.974	35.595	0.020	0.020	0.000	0.000	0.000	0.000
87	A	91	THR	0	0.004	-0.025	36.281	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.100	-0.048	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.001	-0.007	30.112	0.003	0.003	0.000	0.000	0.000	0.000
90	A	94	THR	0	0.013	0.024	25.581	0.001	0.001	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.004	-0.014	22.110	0.009	0.009	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.001	0.012	18.997	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.002	0.004	13.168	0.026	0.026	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.817	-0.891	13.647	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.003	-0.002	8.329	0.055	0.055	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.005	-0.021	8.342	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.043	-0.014	4.638	-0.411	-0.194	-0.001	-0.020	-0.195	0.000
98	A	102	GLY	0	0.033	0.034	7.512	-0.178	-0.178	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.863	-0.908	8.047	-0.565	-0.565	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.800	0.870	11.294	0.201	0.201	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.030	-0.006	14.932	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.008	-0.008	17.672	0.020	0.020	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.013	0.015	21.452	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	PRO	0	0.026	-0.015	24.424	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.022	-0.017	25.851	0.009	0.009	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.868	-0.910	29.711	0.020	0.020	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.837	-0.892	35.601	0.018	0.018	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.006	-0.003	38.996	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.063	-0.019	41.808	-0.004	-0.004	0.000	0.000	0.000	0.000

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