FMO DATABASE

FMODB ID: GY9M1

Calculation Name: 4DJZ-H-Xray540

Preferred Name: Mannan-binding lectin serine protease 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DJZ

Chain ID: H

ChEMBL ID: CHEMBL4295768

UniProt ID: P48740

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-122978.444954
FMO2-HF: Nuclear repulsion	108303.188239
FMO2-HF: Total energy	-14675.256715
FMO2-MP2: Total energy	-14712.42772

3D Structure Molmil

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(H:5:VAL)

Summations of interaction energy for fragment #1(H:5:VAL)

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.
-0.848	1.28	0.03	-1.089	-1.069	0.006

Interaction energy analysis for fragmet #1(H:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.125 / q_NPA : 0.036

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].
4	H	6	THR	0	-0.049	0.022	4.235	1.397	1.751	0.001	-0.150	-0.206	0.000
5	H	7	CYS	0	0.184	-0.106	3.838	-2.235	-0.709	-0.003	-0.937	-0.585	0.004
6	H	7	CYS	0	-0.229	0.219	5.992	-0.109	-0.109	0.000	0.000	0.000	0.000
7	H	8	GLU	0	0.076	-0.097	6.713	0.233	0.233	0.000	0.000	0.000	0.000
8	H	8	GLU	-1	-0.980	-0.828	10.963	0.033	0.033	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.051	-0.113	10.478	-0.121	-0.121	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.044	0.031	12.314	0.003	0.003	0.000	0.000	0.000	0.000
11	H	11	THR	0	-0.009	0.037	15.086	-0.033	-0.033	0.000	0.000	0.000	0.000
12	H	11	THR	0	-0.093	0.026	17.510	-0.005	-0.005	0.000	0.000	0.000	0.000
13	H	12	THR	0	0.068	-0.050	14.484	-0.071	-0.071	0.000	0.000	0.000	0.000
14	H	12	THR	0	-0.064	0.018	16.120	-0.001	-0.001	0.000	0.000	0.000	0.000
15	H	13	PHE	0	0.084	-0.072	11.721	0.073	0.073	0.000	0.000	0.000	0.000
16	H	13	PHE	0	-0.006	0.125	7.796	0.001	0.001	0.000	0.000	0.000	0.000
17	H	14	LYS	0	0.036	-0.141	12.710	-0.074	-0.074	0.000	0.000	0.000	0.000
18	H	14	LYS	1	0.834	1.050	13.898	0.335	0.335	0.000	0.000	0.000	0.000
19	H	15	ASP	0	0.183	-0.050	9.245	0.117	0.117	0.000	0.000	0.000	0.000
20	H	15	ASP	-1	-0.877	-0.801	8.092	-1.449	-1.449	0.000	0.000	0.000	0.000
21	H	16	LYS	0	0.087	-0.053	10.086	-0.018	-0.018	0.000	0.000	0.000	0.000
22	H	16	LYS	1	0.729	0.927	8.445	1.254	1.254	0.000	0.000	0.000	0.000
23	H	17	CYS	0	0.120	-0.118	12.381	0.045	0.045	0.000	0.000	0.000	0.000
24	H	17	CYS	0	-0.243	0.167	14.889	-0.025	-0.025	0.000	0.000	0.000	0.000
25	H	18	ASN	0	0.034	-0.109	13.760	0.089	0.089	0.000	0.000	0.000	0.000
26	H	18	ASN	0	-0.041	0.103	12.884	0.063	0.063	0.000	0.000	0.000	0.000
27	H	19	THR	0	0.016	-0.082	13.299	-0.029	-0.029	0.000	0.000	0.000	0.000
28	H	19	THR	0	-0.023	0.076	16.122	0.029	0.029	0.000	0.000	0.000	0.000
29	H	20	CYS	0	0.004	-0.137	11.178	-0.010	-0.010	0.000	0.000	0.000	0.000
30	H	20	CYS	0	-0.135	0.265	10.448	-0.113	-0.113	0.000	0.000	0.000	0.000
31	H	21	ARG	0	0.196	-0.041	12.493	0.091	0.091	0.000	0.000	0.000	0.000
32	H	21	ARG	1	0.847	1.052	14.641	0.281	0.281	0.000	0.000	0.000	0.000
33	H	22	CYS	0	0.102	-0.085	10.628	-0.171	-0.171	0.000	0.000	0.000	0.000
34	H	23	GLY	0	0.014	-0.093	11.358	0.083	0.083	0.000	0.000	0.000	0.000
35	H	24	SER	0	0.084	0.044	13.176	0.036	0.036	0.000	0.000	0.000	0.000
36	H	24	SER	0	-0.038	0.066	15.445	-0.011	-0.011	0.000	0.000	0.000	0.000
37	H	25	ASP	0	-0.004	-0.103	11.956	0.083	0.083	0.000	0.000	0.000	0.000
38	H	25	ASP	-1	-0.830	-0.830	10.406	-0.166	-0.166	0.000	0.000	0.000	0.000
39	H	26	GLY	0	0.009	-0.081	9.085	-0.119	-0.119	0.000	0.000	0.000	0.000
40	H	27	LYS	0	0.055	-0.022	6.177	-0.079	-0.079	0.000	0.000	0.000	0.000
41	H	27	LYS	1	0.752	1.017	3.180	-0.236	0.055	0.034	0.002	-0.327	0.002
42	H	28	SER	0	0.056	-0.058	5.707	-1.123	-1.166	-0.002	-0.004	0.049	0.000
43	H	28	SER	0	-0.039	0.073	9.047	0.044	0.044	0.000	0.000	0.000	0.000
44	H	29	ALA	0	0.125	-0.109	7.992	0.306	0.306	0.000	0.000	0.000	0.000
45	H	29	ALA	0	-0.047	0.115	7.882	-0.034	-0.034	0.000	0.000	0.000	0.000
46	H	30	PHE	0	-0.015	-0.105	9.272	-0.224	-0.224	0.000	0.000	0.000	0.000
47	H	30	PHE	0	-0.091	0.086	13.586	0.005	0.005	0.000	0.000	0.000	0.000
48	H	31	CYS	0	0.042	-0.134	11.842	0.116	0.116	0.000	0.000	0.000	0.000
49	H	32	THR	0	0.062	-0.074	12.978	0.015	0.015	0.000	0.000	0.000	0.000
50	H	32	THR	0	-0.070	0.042	16.165	0.017	0.017	0.000	0.000	0.000	0.000
51	H	33	ARG	0	0.012	-0.071	14.532	-0.082	-0.082	0.000	0.000	0.000	0.000
52	H	33	ARG	1	0.892	1.068	14.554	0.640	0.640	0.000	0.000	0.000	0.000
53	H	34	LYS	0	0.166	-0.079	16.321	0.035	0.035	0.000	0.000	0.000	0.000
54	H	34	LYS	1	0.872	1.058	17.838	0.347	0.347	0.000	0.000	0.000	0.000
55	H	35	LEU	0	0.135	-0.089	16.225	-0.084	-0.084	0.000	0.000	0.000	0.000
56	H	35	LEU	0	-0.072	0.132	16.719	0.000	0.000	0.000	0.000	0.000	0.000
57	H	36	CYS	0	-0.013	-0.113	15.762	0.050	0.050	0.000	0.000	0.000	0.000
58	H	37	TYR	0	0.091	-0.090	17.147	-0.022	-0.022	0.000	0.000	0.000	0.000
59	H	37	TYR	0	-0.031	0.128	20.213	0.003	0.003	0.000	0.000	0.000	0.000
60	H	38	GLN	0	-0.031	-0.111	15.344	-0.003	-0.003	0.000	0.000	0.000	0.000
61	H	38	GLN	0	0.088	0.053	16.415	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:5:VAL)